(5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one

C20H13Cl2N3OS2 — CID 2004199

About (5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one

(5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 2004199) has the molecular formula C20H13Cl2N3OS2 and a molecular weight of 446.38 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one
• PubChem CID: 2004199
• Molecular Formula: C20H13Cl2N3OS2
• Molecular Weight: 446.38 g/mol
• Exact Mass: 444.99
• IUPAC Name: (5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one
• SMILES: [H]/N=C1\S/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ncc(Cc2ccccc2Cl)s1
• InChI: InChI=1S/C20H13Cl2N3OS2/c21-14-7-5-12(6-8-14)9-17-18(26)25(19(23)28-17)20-24-11-15(27-20)10-13-3-1-2-4-16(13)22/h1-9,11,23H,10H2/b17-9-,23-19-
• InChIKey: MVKUKLGZBHSCFG-UPBOQZGBSA-N
• XLogP: 6.10
• TPSA: 57.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one (CID 2004199) is (5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ncc(Cc2ccccc2Cl)s1.

What is the InChIKey of (5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one?

The InChIKey is MVKUKLGZBHSCFG-UPBOQZGBSA-N. The full InChI is InChI=1S/C20H13Cl2N3OS2/c21-14-7-5-12(6-8-14)9-17-18(26)25(19(23)28-17)20-24-11-15(27-20)10-13-3-1-2-4-16(13)22/h1-9,11,23H,10H2/b17-9-,23-19-.

What are the key properties of (5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one?

(5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 446.38 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 2004199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).