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

C20H18Cl2N2O2S — CID 46236522

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

(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(3-chloro-2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 46236522) has the molecular formula C20H18Cl2N2O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(3-chloro-2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(3-chloro-2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 46236522
• Molecular Formula: C20H18Cl2N2O2S
• Molecular Weight: 421.35 g/mol
• Exact Mass: 420.05
• IUPAC Name: (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(3-chloro-2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
• InChI: InChI=1S/C20H18Cl2N2O2S/c1-11(2)23-20-24(16-6-4-5-14(21)12(16)3)19(26)18(27-20)10-13-7-8-17(25)15(22)9-13/h4-11,25H,1-3H3/b18-10-,23-20-
• InChIKey: JQQNLOQLPWDNEQ-ZGNGNRKCSA-N
• XLogP: 5.89
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.35
LogP ≤ 5	5.89
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-(3-chloro-2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(3-chloro-2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 46236522) is (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(3-chloro-2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(3-chloro-2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C.

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

The InChIKey is JQQNLOQLPWDNEQ-ZGNGNRKCSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S/c1-11(2)23-20-24(16-6-4-5-14(21)12(16)3)19(26)18(27-20)10-13-7-8-17(25)15(22)9-13/h4-11,25H,1-3H3/b18-10-,23-20-.

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

(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(3-chloro-2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 421.35 g/mol, XLogP of 5.89, 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-(3-chloro-2-methylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 46236522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).