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

C27H21N3O2S2 — CID 4211759

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

N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (PubChem CID 4211759) has the molecular formula C27H21N3O2S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
• PubChem CID: 4211759
• Molecular Formula: C27H21N3O2S2
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.11
• IUPAC Name: N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(-c4nc5ccccc5s4)c3)o2)cc1C
• InChI: InChI=1S/C27H21N3O2S2/c1-16-10-11-18(14-17(16)2)22-12-13-23(32-22)25(31)30-27(33)28-20-7-5-6-19(15-20)26-29-21-8-3-4-9-24(21)34-26/h3-15H,1-2H3,(H2,28,30,31,33)
• InChIKey: QHLXUORMKGSUMN-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	6.97
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 N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?

The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (CID 4211759) is N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(-c4nc5ccccc5s4)c3)o2)cc1C.

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

The InChIKey is QHLXUORMKGSUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S2/c1-16-10-11-18(14-17(16)2)22-12-13-23(32-22)25(31)30-27(33)28-20-7-5-6-19(15-20)26-29-21-8-3-4-9-24(21)34-26/h3-15H,1-2H3,(H2,28,30,31,33).

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

N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is sourced from PubChem (CID 4211759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).