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

C22H21ClN2O2S — CID 46236273

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

(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 46236273) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 46236273
• Molecular Formula: C22H21ClN2O2S
• Molecular Weight: 412.94 g/mol
• Exact Mass: 412.10
• IUPAC Name: (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCCCC2)N1c1ccccc1
• InChI: InChI=1S/C22H21ClN2O2S/c23-18-13-15(11-12-19(18)26)14-20-21(27)25(17-9-5-2-6-10-17)22(28-20)24-16-7-3-1-4-8-16/h2,5-6,9-14,16,26H,1,3-4,7-8H2/b20-14-,24-22-
• InChIKey: IRTZZRFAZYXNLS-NJMAKWBESA-N
• XLogP: 5.86
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.94
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one (CID 46236273) is (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCCCC2)N1c1ccccc1.

What is the InChIKey of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one?

The InChIKey is IRTZZRFAZYXNLS-NJMAKWBESA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c23-18-13-15(11-12-19(18)26)14-20-21(27)25(17-9-5-2-6-10-17)22(28-20)24-16-7-3-1-4-8-16/h2,5-6,9-14,16,26H,1,3-4,7-8H2/b20-14-,24-22-.

What are the key properties of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one?

(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 412.94 g/mol, XLogP of 5.86, 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-cyclohexylimino-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 46236273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).