7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17BrN6O4S3 — CID 4767236

About 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4767236) has the molecular formula C17H17BrN6O4S3 and a molecular weight of 545.47 g/mol. Its IUPAC name is 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 4767236
• Molecular Formula: C17H17BrN6O4S3
• Molecular Weight: 545.47 g/mol
• Exact Mass: 543.97
• IUPAC Name: 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4c(Br)c(C)nn4C)C3SC2)s1
• InChI: InChI=1S/C17H17BrN6O4S3/c1-6-9(18)12(23(3)22-6)13(25)19-10-14(26)24-11(16(27)28)8(4-29-15(10)24)5-30-17-21-20-7(2)31-17/h10,15H,4-5H2,1-3H3,(H,19,25)(H,27,28)
• InChIKey: LFLVEYPMNSAFLX-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4767236) is 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4c(Br)c(C)nn4C)C3SC2)s1.

What is the InChIKey of 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LFLVEYPMNSAFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O4S3/c1-6-9(18)12(23(3)22-6)13(25)19-10-14(26)24-11(16(27)28)8(4-29-15(10)24)5-30-17-21-20-7(2)31-17/h10,15H,4-5H2,1-3H3,(H,19,25)(H,27,28).

What are the key properties of 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 545.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 4767236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).