(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H20N4O5S — CID 20802772

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20802772) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 20802772
• Molecular Formula: C22H20N4O5S
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.12
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: Cc1ccc(C(=O)c2ncn3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc23)cn1
• InChI: InChI=1S/C22H20N4O5S/c1-9-4-5-12(6-23-9)19(28)16-21-25(8-24-16)7-13(32-21)14-10(2)17-15(11(3)27)20(29)26(17)18(14)22(30)31/h4-8,10-11,15,17,27H,1-3H3,(H,30,31)/t10-,11+,15+,17+/m0/s1
• InChIKey: KPPZKESJAPZBTC-WIILHCKQSA-N
• XLogP: 1.98
• TPSA: 125.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20802772) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1ccc(C(=O)c2ncn3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc23)cn1.

What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is KPPZKESJAPZBTC-WIILHCKQSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-9-4-5-12(6-23-9)19(28)16-21-25(8-24-16)7-13(32-21)14-10(2)17-15(11(3)27)20(29)26(17)18(14)22(30)31/h4-8,10-11,15,17,27H,1-3H3,(H,30,31)/t10-,11+,15+,17+/m0/s1.

What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20802772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).