N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide

C23H17Br2N3O2S2 — CID 4311493

About N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide (PubChem CID 4311493) has the molecular formula C23H17Br2N3O2S2 and a molecular weight of 591.35 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
• PubChem CID: 4311493
• Molecular Formula: C23H17Br2N3O2S2
• Molecular Weight: 591.35 g/mol
• Exact Mass: 588.91
• IUPAC Name: N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
• SMILES: COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(Br)cc1-c1nc2ccccc2s1
• InChI: InChI=1S/C23H17Br2N3O2S2/c1-12-9-14(25)11-16(20(12)30-2)21(29)28-23(31)27-17-8-7-13(24)10-15(17)22-26-18-5-3-4-6-19(18)32-22/h3-11H,1-2H3,(H2,27,28,29,31)
• InChIKey: DTVIZLAJHVGXAS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.35
LogP ≤ 5	6.93
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)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?

The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide (CID 4311493) is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide.

What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?

The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(Br)cc1-c1nc2ccccc2s1.

What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?

The InChIKey is DTVIZLAJHVGXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2N3O2S2/c1-12-9-14(25)11-16(20(12)30-2)21(29)28-23(31)27-17-8-7-13(24)10-15(17)22-26-18-5-3-4-6-19(18)32-22/h3-11H,1-2H3,(H2,27,28,29,31).

What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide has a molecular weight of 591.35 g/mol, XLogP of 6.93, 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)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 4311493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).