(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one

C27H19ClN4OS2 — CID 6176284

About (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one

(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (PubChem CID 6176284) has the molecular formula C27H19ClN4OS2 and a molecular weight of 515.06 g/mol. Its IUPAC name is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 6176284
• Molecular Formula: C27H19ClN4OS2
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.07
• IUPAC Name: (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2cccc3ncccc23)c1
• InChI: InChI=1S/C27H19ClN4OS2/c1-16-6-3-7-18(14-16)32-25(33)24(26-31(2)22-15-17(28)11-12-23(22)34-26)35-27(32)30-21-10-4-9-20-19(21)8-5-13-29-20/h3-15H,1-2H3/b26-24-,30-27-
• InChIKey: RTCDFTWVMBTMKR-SSEVLGFUSA-N
• XLogP: 7.38
• TPSA: 48.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.06
LogP ≤ 5	7.38
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)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (CID 6176284) is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one is Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2cccc3ncccc23)c1.

What is the InChIKey of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?

The InChIKey is RTCDFTWVMBTMKR-SSEVLGFUSA-N. The full InChI is InChI=1S/C27H19ClN4OS2/c1-16-6-3-7-18(14-16)32-25(33)24(26-31(2)22-15-17(28)11-12-23(22)34-26)35-27(32)30-21-10-4-9-20-19(21)8-5-13-29-20/h3-15H,1-2H3/b26-24-,30-27-.

What are the key properties of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?

(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one has a molecular weight of 515.06 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6176284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).