(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one

C20H17ClN2O2S — CID 46236271

IUPAC(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCC2)N1c1ccccc1
InChIInChI=1S/C20H17ClN2O2S/c21-16-11-13(9-10-17(16)24)12-18-19(25)23(15-7-2-1-3-8-15)20(26-18)22-14-5-4-6-14/h1-3,7-12,14,24H,4-6H2/b18-12-,22-20-
InChIKeyXKWZMCIVMJIINF-JLZFKDTQSA-N
MW384.89 g/mol
LogP5.07
Rot. Bonds3

About (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one

(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 46236271) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one
PubChem CID46236271
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCC2)N1c1ccccc1
InChIInChI=1S/C20H17ClN2O2S/c21-16-11-13(9-10-17(16)24)12-18-19(25)23(15-7-2-1-3-8-15)20(26-18)22-14-5-4-6-14/h1-3,7-12,14,24H,4-6H2/b18-12-,22-20-
InChIKeyXKWZMCIVMJIINF-JLZFKDTQSA-N
XLogP5.07
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one (CID 46236271) is (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCC2)N1c1ccccc1.
What is the InChIKey of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is XKWZMCIVMJIINF-JLZFKDTQSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c21-16-11-13(9-10-17(16)24)12-18-19(25)23(15-7-2-1-3-8-15)20(26-18)22-14-5-4-6-14/h1-3,7-12,14,24H,4-6H2/b18-12-,22-20-.
What are the key properties of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one?
(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 384.89 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclobutylimino-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 46236271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).