5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide

C28H23N3O2S2 — CID 4315124

About 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide

5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 4315124) has the molecular formula C28H23N3O2S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 4315124
• Molecular Formula: C28H23N3O2S2
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.12
• IUPAC Name: 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3)sc2c1
• InChI: InChI=1S/C28H23N3O2S2/c1-16-4-11-22-25(14-16)35-27(30-22)19-7-9-21(10-8-19)29-28(34)31-26(32)24-13-12-23(33-24)20-6-5-17(2)18(3)15-20/h4-15H,1-3H3,(H2,29,31,32,34)
• InChIKey: ZFJGIHHRKALKKT-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 4315124) is 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)cc3)sc2c1.

What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The InChIKey is ZFJGIHHRKALKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S2/c1-16-4-11-22-25(14-16)35-27(30-22)19-7-9-21(10-8-19)29-28(34)31-26(32)24-13-12-23(33-24)20-6-5-17(2)18(3)15-20/h4-15H,1-3H3,(H2,29,31,32,34).

What are the key properties of 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 497.65 g/mol, XLogP of 7.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4315124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).