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STOCK3S-02246,PB314683216, 2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(Z)

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摘 要:STOCK3S-02246,PB314683216, 2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(Z)-[3-(3-methylbutyl)-4-oxo-2-,sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[2,,1-b]pyrimidin-4-one,Canonical SMILES: CC(C)CCN1C(=O)C(=CC2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)CCO)SC
[Synonyms]
STOCK3S-02246
PB314683216

[Structure]
STOCK3S-02246,PB314683216, 2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(Z)

[ Properties Computed from Structure]
Molecular Weight487.63806 [g/mol]
Molecular FormulaC23H29N5O3S2
XLogP0.8
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Exact Mass487.171181
MonoIsotopic Mass487.171181
Topological Polar Surface Area79.7
Heavy Atom Count33
Formal Charge0
Complexity990
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(Z)-[3-(3-methylbutyl)-4-oxo-2-
sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[2,
1-b]pyrimidin-4-one
Canonical SMILES: CC(C)CCN1C(=O)C(=CC2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)CCO)SC1=S
Isomeric SMILES: CC(C)CCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)CCO)/SC1=S
InChI: InChI=1/C23H29N5O3S2/c1-16(2)6-8-28-22(31)18(33-23(28)32)15-17-20(26-11-
9-25(10-12-26)13-14-29)24-19-5-3-4-7-27(19)21(17)30/h3-5,7,15-16,29H,6,
8-14H2,1-2H3/b18-15-

 
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