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

C26H27N3O7S2 — CID 23387858

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-4-(2-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 23387858) has the molecular formula C26H27N3O7S2 and a molecular weight of 557.65 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-4-(2-phenylmethoxycarbonyloxyethyl)-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-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-4-(2-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 23387858
• Molecular Formula: C26H27N3O7S2
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.13
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-4-(2-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CSc1ncn2cc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@@H]4[C@@]3(C)CCOC(=O)OCc3ccccc3)sc12
• InChI: InChI=1S/C26H27N3O7S2/c1-14(30)17-20-26(2,9-10-35-25(34)36-12-15-7-5-4-6-8-15)18(19(24(32)33)29(20)22(17)31)16-11-28-13-27-21(37-3)23(28)38-16/h4-8,11,13-14,17,20,30H,9-10,12H2,1-3H3,(H,32,33)/t14-,17-,20-,26+/m1/s1
• InChIKey: XGNMHXBCLZKDKC-LRKFBUHOSA-N
• XLogP: 3.88
• TPSA: 130.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-4-(2-phenylmethoxycarbonyloxyethyl)-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-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-4-(2-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 23387858) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-4-(2-phenylmethoxycarbonyloxyethyl)-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-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-4-(2-phenylmethoxycarbonyloxyethyl)-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-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-4-(2-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSc1ncn2cc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@@H]4[C@@]3(C)CCOC(=O)OCc3ccccc3)sc12.

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

The InChIKey is XGNMHXBCLZKDKC-LRKFBUHOSA-N. The full InChI is InChI=1S/C26H27N3O7S2/c1-14(30)17-20-26(2,9-10-35-25(34)36-12-15-7-5-4-6-8-15)18(19(24(32)33)29(20)22(17)31)16-11-28-13-27-21(37-3)23(28)38-16/h4-8,11,13-14,17,20,30H,9-10,12H2,1-3H3,(H,32,33)/t14-,17-,20-,26+/m1/s1.

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-4-(2-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 557.65 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-4-(2-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 23387858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).