N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide

C23H17Cl2N3O3S2 — CID 17316107

About N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide

N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide (PubChem CID 17316107) has the molecular formula C23H17Cl2N3O3S2 and a molecular weight of 518.45 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
• PubChem CID: 17316107
• Molecular Formula: C23H17Cl2N3O3S2
• Molecular Weight: 518.45 g/mol
• Exact Mass: 517.01
• IUPAC Name: N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1OC
• InChI: InChI=1S/C23H17Cl2N3O3S2/c1-30-17-8-7-12(9-18(17)31-2)21(29)28-23(32)27-20-14(10-13(24)11-15(20)25)22-26-16-5-3-4-6-19(16)33-22/h3-11H,1-2H3,(H2,27,28,29,32)
• InChIKey: MCFPPNVKCAGJMG-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	6.41
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-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide (CID 17316107) is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cc1OC.

What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide?

The InChIKey is MCFPPNVKCAGJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S2/c1-30-17-8-7-12(9-18(17)31-2)21(29)28-23(32)27-20-14(10-13(24)11-15(20)25)22-26-16-5-3-4-6-19(16)33-22/h3-11H,1-2H3,(H2,27,28,29,32).

What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide?

N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide has a molecular weight of 518.45 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 17316107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).