(5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one

C24H17Cl2N3O2S2 — CID 2254159

About (5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one

(5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 2254159) has the molecular formula C24H17Cl2N3O2S2 and a molecular weight of 514.46 g/mol. Its IUPAC name is (5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 2254159
• Molecular Formula: C24H17Cl2N3O2S2
• Molecular Weight: 514.46 g/mol
• Exact Mass: 513.01
• IUPAC Name: (5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(Cl)c(Cl)c3)N(c3ccccc3)C1=O)S2
• InChI: InChI=1S/C24H17Cl2N3O2S2/c1-28-19-13-16(31-2)9-11-20(19)32-23(28)21-22(30)29(15-6-4-3-5-7-15)24(33-21)27-14-8-10-17(25)18(26)12-14/h3-13H,1-2H3/b23-21-,27-24-
• InChIKey: XTNUJTWOWZMOBO-RMEKRLHFSA-N
• XLogP: 7.18
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one (CID 2254159) is (5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(Cl)c(Cl)c3)N(c3ccccc3)C1=O)S2.

What is the InChIKey of (5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

The InChIKey is XTNUJTWOWZMOBO-RMEKRLHFSA-N. The full InChI is InChI=1S/C24H17Cl2N3O2S2/c1-28-19-13-16(31-2)9-11-20(19)32-23(28)21-22(30)29(15-6-4-3-5-7-15)24(33-21)27-14-8-10-17(25)18(26)12-14/h3-13H,1-2H3/b23-21-,27-24-.

What are the key properties of (5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

(5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 514.46 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2254159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).