(6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H22N2O5S3 — CID 22826760

About (6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22826760) has the molecular formula C18H22N2O5S3 and a molecular weight of 442.58 g/mol. Its IUPAC name is (6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22826760
• Molecular Formula: C18H22N2O5S3
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.07
• IUPAC Name: (6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nc(SCC2=C(C(=O)O)N3C(=O)C[C@@H]3SC2)sc1CC(=O)OCC(C)C
• InChI: InChI=1S/C18H22N2O5S3/c1-9(2)6-25-15(22)4-12-10(3)19-18(28-12)27-8-11-7-26-14-5-13(21)20(14)16(11)17(23)24/h9,14H,4-8H2,1-3H3,(H,23,24)/t14-/m0/s1
• InChIKey: SSCRVEBXTLDCQK-AWEZNQCLSA-N
• XLogP: 2.93
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22826760) is (6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-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)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nc(SCC2=C(C(=O)O)N3C(=O)C[C@@H]3SC2)sc1CC(=O)OCC(C)C.

What is the InChIKey of (6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SSCRVEBXTLDCQK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O5S3/c1-9(2)6-25-15(22)4-12-10(3)19-18(28-12)27-8-11-7-26-14-5-13(21)20(14)16(11)17(23)24/h9,14H,4-8H2,1-3H3,(H,23,24)/t14-/m0/s1.

What are the key properties of (6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 442.58 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22826760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).