(6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21ClN4O6S — CID 41302920

About (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 41302920) has the molecular formula C18H21ClN4O6S and a molecular weight of 456.91 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 41302920
• Molecular Formula: C18H21ClN4O6S
• Molecular Weight: 456.91 g/mol
• Exact Mass: 456.09
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3nc(C)c(Cl)c3C)[C@H]2SC1
• InChI: InChI=1S/C18H21ClN4O6S/c1-8-13(19)9(2)22(21-8)5-4-12(25)20-14-16(26)23-15(18(27)28)11(6-29-10(3)24)7-30-17(14)23/h14,17H,4-7H2,1-3H3,(H,20,25)(H,27,28)/t14-,17+/m0/s1
• InChIKey: RTYDKGGTXYASFR-WMLDXEAASA-N
• XLogP: 0.85
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.91
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 41302920) is (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3nc(C)c(Cl)c3C)[C@H]2SC1.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RTYDKGGTXYASFR-WMLDXEAASA-N. The full InChI is InChI=1S/C18H21ClN4O6S/c1-8-13(19)9(2)22(21-8)5-4-12(25)20-14-16(26)23-15(18(27)28)11(6-29-10(3)24)7-30-17(14)23/h14,17H,4-7H2,1-3H3,(H,20,25)(H,27,28)/t14-,17+/m0/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 456.91 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 41302920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).