5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C30H24BrN3O2S2 — CID 17046665

About 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17046665) has the molecular formula C30H24BrN3O2S2 and a molecular weight of 602.58 g/mol. Its IUPAC name is 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
• PubChem CID: 17046665
• Molecular Formula: C30H24BrN3O2S2
• Molecular Weight: 602.58 g/mol
• Exact Mass: 601.05
• IUPAC Name: 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cc(Br)ccc4OCCc4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C30H24BrN3O2S2/c1-19-7-13-25-27(17-19)38-29(33-25)21-8-11-23(12-9-21)32-30(37)34-28(35)24-18-22(31)10-14-26(24)36-16-15-20-5-3-2-4-6-20/h2-14,17-18H,15-16H2,1H3,(H2,32,34,35,37)
• InChIKey: DLYDUHOGLOIXPT-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	7.78
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 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?

The IUPAC name of 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 17046665) is 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

What is the SMILES notation for 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?

The canonical SMILES for 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cc(Br)ccc4OCCc4ccccc4)cc3)sc2c1.

What is the InChIKey of 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?

The InChIKey is DLYDUHOGLOIXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN3O2S2/c1-19-7-13-25-27(17-19)38-29(33-25)21-8-11-23(12-9-21)32-30(37)34-28(35)24-18-22(31)10-14-26(24)36-16-15-20-5-3-2-4-6-20/h2-14,17-18H,15-16H2,1H3,(H2,32,34,35,37).

What are the key properties of 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?

5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 602.58 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17046665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).