5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one

C18H13Cl2N3OS2 — CID 3744972

About 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 3744972) has the molecular formula C18H13Cl2N3OS2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 3744972
• Molecular Formula: C18H13Cl2N3OS2
• Molecular Weight: 422.36 g/mol
• Exact Mass: 420.99
• IUPAC Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)C(=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(Cl)cc1
• InChI: InChI=1S/C18H13Cl2N3OS2/c1-22-13-9-11(20)5-8-14(13)25-17(22)15-16(24)23(2)18(26-15)21-12-6-3-10(19)4-7-12/h3-9H,1-2H3/b17-15?,21-18-
• InChIKey: LKTQVTCWNPDUBY-XOZHESDMSA-N
• XLogP: 5.60
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.36
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
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 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 3744972) is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is CN1C(=O)C(=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(Cl)cc1.

What is the InChIKey of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The InChIKey is LKTQVTCWNPDUBY-XOZHESDMSA-N. The full InChI is InChI=1S/C18H13Cl2N3OS2/c1-22-13-9-11(20)5-8-14(13)25-17(22)15-16(24)23(2)18(26-15)21-12-6-3-10(19)4-7-12/h3-9H,1-2H3/b17-15?,21-18-.

What are the key properties of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 422.36 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3744972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).