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

C26H18ClN3O3S2 — CID 17316068

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

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (PubChem CID 17316068) has the molecular formula C26H18ClN3O3S2 and a molecular weight of 520.04 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
• PubChem CID: 17316068
• Molecular Formula: C26H18ClN3O3S2
• Molecular Weight: 520.04 g/mol
• Exact Mass: 519.05
• IUPAC Name: N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
• SMILES: COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C26H18ClN3O3S2/c1-32-21-11-8-16(25-28-18-4-2-3-5-23(18)35-25)14-19(21)29-26(34)30-24(31)22-13-12-20(33-22)15-6-9-17(27)10-7-15/h2-14H,1H3,(H2,29,30,31,34)
• InChIKey: AFCSLZVMVSVJHX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (CID 17316068) is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1.

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

The InChIKey is AFCSLZVMVSVJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3S2/c1-32-21-11-8-16(25-28-18-4-2-3-5-23(18)35-25)14-19(21)29-26(34)30-24(31)22-13-12-20(33-22)15-6-9-17(27)10-7-15/h2-14H,1H3,(H2,29,30,31,34).

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

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide has a molecular weight of 520.04 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17316068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).