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

C26H18ClN3O2S2 — CID 17114714

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

N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide (PubChem CID 17114714) has the molecular formula C26H18ClN3O2S2 and a molecular weight of 504.04 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
• PubChem CID: 17114714
• Molecular Formula: C26H18ClN3O2S2
• Molecular Weight: 504.04 g/mol
• Exact Mass: 503.05
• IUPAC Name: N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3-c3nc4ccccc4s3)o2)cc1Cl
• InChI: InChI=1S/C26H18ClN3O2S2/c1-15-10-11-16(14-18(15)27)21-12-13-22(32-21)24(31)30-26(33)29-19-7-3-2-6-17(19)25-28-20-8-4-5-9-23(20)34-25/h2-14H,1H3,(H2,29,30,31,33)
• InChIKey: RWFVAQXFEXDKGP-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.04
LogP ≤ 5	7.31
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-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?

The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide (CID 17114714) is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3-c3nc4ccccc4s3)o2)cc1Cl.

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

The InChIKey is RWFVAQXFEXDKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O2S2/c1-15-10-11-16(14-18(15)27)21-12-13-22(32-21)24(31)30-26(33)29-19-7-3-2-6-17(19)25-28-20-8-4-5-9-23(20)34-25/h2-14H,1H3,(H2,29,30,31,33).

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

N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide has a molecular weight of 504.04 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 17114714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).