(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one

C20H19ClN2O2S — CID 46236404

About (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 46236404) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 46236404
• Molecular Formula: C20H19ClN2O2S
• Molecular Weight: 386.90 g/mol
• Exact Mass: 386.09
• IUPAC Name: (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)cc1
• InChI: InChI=1S/C20H19ClN2O2S/c1-12(2)22-20-23(15-7-4-13(3)5-8-15)19(25)18(26-20)11-14-6-9-17(24)16(21)10-14/h4-12,24H,1-3H3/b18-11-,22-20-
• InChIKey: FIJJKYHWQONMJF-CXDOZEDNSA-N
• XLogP: 5.24
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.90
LogP ≤ 5	5.24
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]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 46236404) is (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)cc1.

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

The InChIKey is FIJJKYHWQONMJF-CXDOZEDNSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-12(2)22-20-23(15-7-4-13(3)5-8-15)19(25)18(26-20)11-14-6-9-17(24)16(21)10-14/h4-12,24H,1-3H3/b18-11-,22-20-.

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

(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 386.90 g/mol, XLogP of 5.24, 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]-3-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 46236404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).