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

C23H18BrN3O3S2 — CID 3298136

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

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide (PubChem CID 3298136) has the molecular formula C23H18BrN3O3S2 and a molecular weight of 528.45 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
• PubChem CID: 3298136
• Molecular Formula: C23H18BrN3O3S2
• Molecular Weight: 528.45 g/mol
• Exact Mass: 527.00
• IUPAC Name: N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2-c2nc3ccccc3s2)cc1OC
• InChI: InChI=1S/C23H18BrN3O3S2/c1-29-18-10-7-13(11-19(18)30-2)21(28)27-23(31)26-16-9-8-14(24)12-15(16)22-25-17-5-3-4-6-20(17)32-22/h3-12H,1-2H3,(H2,26,27,28,31)
• InChIKey: WPDFORKUWFQDSN-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	5.87
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-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide (CID 3298136) is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2-c2nc3ccccc3s2)cc1OC.

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

The InChIKey is WPDFORKUWFQDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O3S2/c1-29-18-10-7-13(11-19(18)30-2)21(28)27-23(31)26-16-9-8-14(24)12-15(16)22-25-17-5-3-4-6-20(17)32-22/h3-12H,1-2H3,(H2,26,27,28,31).

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

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide has a molecular weight of 528.45 g/mol, XLogP of 5.87, 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-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3298136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).