(5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C25H26N4OS — CID 118542418

IUPAC(5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\S/C(=C\c3ccc4c(cnn4C)c3)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C25H26N4OS/c1-17-8-11-20(12-9-17)27-25-29(21-6-4-3-5-7-21)24(30)23(31-25)15-18-10-13-22-19(14-18)16-26-28(22)2/h8-16,21H,3-7H2,1-2H3/b23-15-,27-25-
InChIKeySZRYUKJFOQMPIL-KHHYFDFNSA-N
MW430.58 g/mol
LogP5.82
Rot. Bonds3

About (5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 118542418) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID118542418
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name(5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\S/C(=C\c3ccc4c(cnn4C)c3)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C25H26N4OS/c1-17-8-11-20(12-9-17)27-25-29(21-6-4-3-5-7-21)24(30)23(31-25)15-18-10-13-22-19(14-18)16-26-28(22)2/h8-16,21H,3-7H2,1-2H3/b23-15-,27-25-
InChIKeySZRYUKJFOQMPIL-KHHYFDFNSA-N
XLogP5.82
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 118542418) is (5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\S/C(=C\c3ccc4c(cnn4C)c3)C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of (5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is SZRYUKJFOQMPIL-KHHYFDFNSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-17-8-11-20(12-9-17)27-25-29(21-6-4-3-5-7-21)24(30)23(31-25)15-18-10-13-22-19(14-18)16-26-28(22)2/h8-16,21H,3-7H2,1-2H3/b23-15-,27-25-.
What are the key properties of (5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 430.58 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-5-[(1-methylindazol-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 118542418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).