N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide

C23H17Br2N3O2S2 — CID 3908828

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide (PubChem CID 3908828) has the molecular formula C23H17Br2N3O2S2 and a molecular weight of 591.35 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide
• PubChem CID: 3908828
• Molecular Formula: C23H17Br2N3O2S2
• Molecular Weight: 591.35 g/mol
• Exact Mass: 588.91
• IUPAC Name: N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide
• SMILES: COc1c(Br)cc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C23H17Br2N3O2S2/c1-30-20-16(10-15(24)11-17(20)25)21(29)28-23(31)26-12-13-6-8-14(9-7-13)22-27-18-4-2-3-5-19(18)32-22/h2-11H,12H2,1H3,(H2,26,28,29,31)
• InChIKey: BCVFHXMJTYGRMR-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.35
LogP ≤ 5	6.30
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-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide?

The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide (CID 3908828) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide.

What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide?

The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide is COc1c(Br)cc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1.

What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide?

The InChIKey is BCVFHXMJTYGRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2N3O2S2/c1-30-20-16(10-15(24)11-17(20)25)21(29)28-23(31)26-12-13-6-8-14(9-7-13)22-27-18-4-2-3-5-19(18)32-22/h2-11H,12H2,1H3,(H2,26,28,29,31).

What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide?

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide has a molecular weight of 591.35 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide is sourced from PubChem (CID 3908828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).