N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

C18H11BrClN3OS3 — CID 3251922

About N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 3251922) has the molecular formula C18H11BrClN3OS3 and a molecular weight of 496.86 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3251922
• Molecular Formula: C18H11BrClN3OS3
• Molecular Weight: 496.86 g/mol
• Exact Mass: 494.89
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C18H11BrClN3OS3/c19-11-3-6-13-15(7-11)27-17(21-13)23-16(24)9-26-18-22-14(8-25-18)10-1-4-12(20)5-2-10/h1-8H,9H2,(H,21,23,24)
• InChIKey: BVHZZDCOVNZOFH-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.86
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 3251922) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?

The InChIKey is BVHZZDCOVNZOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClN3OS3/c19-11-3-6-13-15(7-11)27-17(21-13)23-16(24)9-26-18-22-14(8-25-18)10-1-4-12(20)5-2-10/h1-8H,9H2,(H,21,23,24).

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 496.86 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3251922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).