(5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one

C27H24N4OS — CID 137050751

About (5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137050751) has the molecular formula C27H24N4OS and a molecular weight of 452.58 g/mol. Its IUPAC name is (5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137050751
• Molecular Formula: C27H24N4OS
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.17
• IUPAC Name: (5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc5ncccc5c4)c3C)S2)c1
• InChI: InChI=1S/C27H24N4OS/c1-16-10-17(2)12-22(11-16)29-27-30-26(32)25(33-27)15-21-13-18(3)31(19(21)4)23-7-8-24-20(14-23)6-5-9-28-24/h5-15H,1-4H3,(H,29,30,32)/b25-15-
• InChIKey: NBILYIOGSQWVEM-MYYYXRDXSA-N
• XLogP: 6.15
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 137050751) is (5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc5ncccc5c4)c3C)S2)c1.

What is the InChIKey of (5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is NBILYIOGSQWVEM-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H24N4OS/c1-16-10-17(2)12-22(11-16)29-27-30-26(32)25(33-27)15-21-13-18(3)31(19(21)4)23-7-8-24-20(14-23)6-5-9-28-24/h5-15H,1-4H3,(H,29,30,32)/b25-15-.

What are the key properties of (5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 452.58 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137050751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).