N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide

C13H11BrClN3O2S2 — CID 39023992

About N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide (PubChem CID 39023992) has the molecular formula C13H11BrClN3O2S2 and a molecular weight of 420.74 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide
• PubChem CID: 39023992
• Molecular Formula: C13H11BrClN3O2S2
• Molecular Weight: 420.74 g/mol
• Exact Mass: 418.92
• IUPAC Name: N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide
• SMILES: Cc1nc(NC(=O)c2cc(Br)ccc2Cl)sc1SCC(N)=O
• InChI: InChI=1S/C13H11BrClN3O2S2/c1-6-12(21-5-10(16)19)22-13(17-6)18-11(20)8-4-7(14)2-3-9(8)15/h2-4H,5H2,1H3,(H2,16,19)(H,17,18,20)
• InChIKey: LYVSZSGDNMHMKW-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.74
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide?

The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide (CID 39023992) is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide.

What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide?

The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide is Cc1nc(NC(=O)c2cc(Br)ccc2Cl)sc1SCC(N)=O.

What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide?

The InChIKey is LYVSZSGDNMHMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2S2/c1-6-12(21-5-10(16)19)22-13(17-6)18-11(20)8-4-7(14)2-3-9(8)15/h2-4H,5H2,1H3,(H2,16,19)(H,17,18,20).

What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide?

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide has a molecular weight of 420.74 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide is sourced from PubChem (CID 39023992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).