(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C17H17BrN6O4S4 — CID 173430709

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173430709) has the molecular formula C17H17BrN6O4S4 and a molecular weight of 577.53 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173430709
• Molecular Formula: C17H17BrN6O4S4
• Molecular Weight: 577.53 g/mol
• Exact Mass: 575.94
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Cc1nnc(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=CBr)c4csc(N)n4)C(=O)N3C2)s1
• InChI: InChI=1S/C17H17BrN6O4S4/c1-7-22-23-16(32-7)31-6-17(14(27)28)4-24-12(26)10(13(24)30-5-17)21-11(25)8(2-18)9-3-29-15(19)20-9/h2-3,10,13H,4-6H2,1H3,(H2,19,20)(H,21,25)(H,27,28)/t10?,13-,17?/m1/s1
• InChIKey: UXWDHCJDOGJFAS-OPEGHZNSSA-N
• XLogP: 1.88
• TPSA: 151.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173430709) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Cc1nnc(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=CBr)c4csc(N)n4)C(=O)N3C2)s1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is UXWDHCJDOGJFAS-OPEGHZNSSA-N. The full InChI is InChI=1S/C17H17BrN6O4S4/c1-7-22-23-16(32-7)31-6-17(14(27)28)4-24-12(26)10(13(24)30-5-17)21-11(25)8(2-18)9-3-29-15(19)20-9/h2-3,10,13H,4-6H2,1H3,(H2,19,20)(H,21,25)(H,27,28)/t10?,13-,17?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 577.53 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-bromoprop-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173430709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).