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

C23H21BrClN3OS2 — CID 3489778

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

2-(3-bromophenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one (PubChem CID 3489778) has the molecular formula C23H21BrClN3OS2 and a molecular weight of 534.93 g/mol. Its IUPAC name is 2-(3-bromophenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one
• PubChem CID: 3489778
• Molecular Formula: C23H21BrClN3OS2
• Molecular Weight: 534.93 g/mol
• Exact Mass: 533.00
• IUPAC Name: 2-(3-bromophenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one
• SMILES: CN1C(=C2S/C(=N\c3cccc(Br)c3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C23H21BrClN3OS2/c1-27-18-13-15(25)10-11-19(18)30-22(27)20-21(29)28(17-8-3-2-4-9-17)23(31-20)26-16-7-5-6-14(24)12-16/h5-7,10-13,17H,2-4,8-9H2,1H3/b22-20?,26-23-
• InChIKey: ZCEQXDKGJGTTJN-BVWDTEKKSA-N
• XLogP: 7.41
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.93
LogP ≤ 5	7.41
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 2-(3-bromophenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one?

The IUPAC name of 2-(3-bromophenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one (CID 3489778) is 2-(3-bromophenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(3-bromophenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one is CN1C(=C2S/C(=N\c3cccc(Br)c3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21.

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

The InChIKey is ZCEQXDKGJGTTJN-BVWDTEKKSA-N. The full InChI is InChI=1S/C23H21BrClN3OS2/c1-27-18-13-15(25)10-11-19(18)30-22(27)20-21(29)28(17-8-3-2-4-9-17)23(31-20)26-16-7-5-6-14(24)12-16/h5-7,10-13,17H,2-4,8-9H2,1H3/b22-20?,26-23-.

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

2-(3-bromophenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one has a molecular weight of 534.93 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)imino-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3489778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).