(6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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

C18H19BrN6O4S3 — CID 98281415

About (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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

(6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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 98281415) has the molecular formula C18H19BrN6O4S3 and a molecular weight of 559.49 g/mol. Its IUPAC name is (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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: (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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: 98281415
• Molecular Formula: C18H19BrN6O4S3
• Molecular Weight: 559.49 g/mol
• Exact Mass: 557.98
• IUPAC Name: (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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@H](NC(=O)[C@H](C)n4cc(Br)c(C)n4)[C@@H]3SC2)s1
• InChI: InChI=1S/C18H19BrN6O4S3/c1-7-11(19)4-24(23-7)8(2)14(26)20-12-15(27)25-13(17(28)29)10(5-30-16(12)25)6-31-18-22-21-9(3)32-18/h4,8,12,16H,5-6H2,1-3H3,(H,20,26)(H,28,29)/t8-,12-,16-/m0/s1
• InChIKey: IZZUBCBIORHPDT-WLTZMBQTSA-N
• XLogP: 2.21
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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 (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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 98281415) is (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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 (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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 (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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@H](NC(=O)[C@H](C)n4cc(Br)c(C)n4)[C@@H]3SC2)s1.

What is the InChIKey of (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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 IZZUBCBIORHPDT-WLTZMBQTSA-N. The full InChI is InChI=1S/C18H19BrN6O4S3/c1-7-11(19)4-24(23-7)8(2)14(26)20-12-15(27)25-13(17(28)29)10(5-30-16(12)25)6-31-18-22-21-9(3)32-18/h4,8,12,16H,5-6H2,1-3H3,(H,20,26)(H,28,29)/t8-,12-,16-/m0/s1.

What are the key properties of (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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?

(6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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 559.49 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[(2S)-2-(4-bromo-3-methylpyrazol-1-yl)propanoyl]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 98281415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).