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

C21H22N4O6S3 — CID 70602978

About (6R)-7-[(2-acetyloxy-2-phenylacetyl)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-acetyloxy-2-phenylacetyl)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 70602978) has the molecular formula C21H22N4O6S3 and a molecular weight of 522.63 g/mol. Its IUPAC name is (6R)-7-[(2-acetyloxy-2-phenylacetyl)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-acetyloxy-2-phenylacetyl)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: 70602978
• Molecular Formula: C21H22N4O6S3
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.07
• IUPAC Name: (6R)-7-[(2-acetyloxy-2-phenylacetyl)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: CC(=O)OC(C(=O)NC1C(=O)N2CC(CSc3nnc(C)s3)(C(=O)O)CS[C@H]12)c1ccccc1
• InChI: InChI=1S/C21H22N4O6S3/c1-11-23-24-20(34-11)33-10-21(19(29)30)8-25-17(28)14(18(25)32-9-21)22-16(27)15(31-12(2)26)13-6-4-3-5-7-13/h3-7,14-15,18H,8-10H2,1-2H3,(H,22,27)(H,29,30)/t14?,15?,18-,21?/m1/s1
• InChIKey: LATYOLMWXCQYDQ-PARSUAIFSA-N
• XLogP: 1.71
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(2-acetyloxy-2-phenylacetyl)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-acetyloxy-2-phenylacetyl)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 70602978) is (6R)-7-[(2-acetyloxy-2-phenylacetyl)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-acetyloxy-2-phenylacetyl)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-acetyloxy-2-phenylacetyl)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 CC(=O)OC(C(=O)NC1C(=O)N2CC(CSc3nnc(C)s3)(C(=O)O)CS[C@H]12)c1ccccc1.

What is the InChIKey of (6R)-7-[(2-acetyloxy-2-phenylacetyl)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 LATYOLMWXCQYDQ-PARSUAIFSA-N. The full InChI is InChI=1S/C21H22N4O6S3/c1-11-23-24-20(34-11)33-10-21(19(29)30)8-25-17(28)14(18(25)32-9-21)22-16(27)15(31-12(2)26)13-6-4-3-5-7-13/h3-7,14-15,18H,8-10H2,1-2H3,(H,22,27)(H,29,30)/t14?,15?,18-,21?/m1/s1.

What are the key properties of (6R)-7-[(2-acetyloxy-2-phenylacetyl)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-acetyloxy-2-phenylacetyl)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 522.63 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(2-acetyloxy-2-phenylacetyl)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 70602978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).