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

C18H22N4O7S2 — CID 20611116

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20611116) has the molecular formula C18H22N4O7S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 20611116
• Molecular Formula: C18H22N4O7S2
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.09
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(S(=O)(=O)N(C)CCO)c4s3)[C@H](C)[C@H]12
• InChI: InChI=1S/C18H22N4O7S2/c1-8-11(14(18(26)27)22-13(8)12(9(2)24)16(22)25)10-6-21-7-19-15(17(21)30-10)31(28,29)20(3)4-5-23/h6-9,12-13,23-24H,4-5H2,1-3H3,(H,26,27)/t8-,9+,12+,13+/m0/s1
• InChIKey: YCIBEOVTLSVYKW-HIAZDOBYSA-N
• XLogP: -0.34
• TPSA: 152.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20611116) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-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]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(S(=O)(=O)N(C)CCO)c4s3)[C@H](C)[C@H]12.

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

The InChIKey is YCIBEOVTLSVYKW-HIAZDOBYSA-N. The full InChI is InChI=1S/C18H22N4O7S2/c1-8-11(14(18(26)27)22-13(8)12(9(2)24)16(22)25)10-6-21-7-19-15(17(21)30-10)31(28,29)20(3)4-5-23/h6-9,12-13,23-24H,4-5H2,1-3H3,(H,26,27)/t8-,9+,12+,13+/m0/s1.

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[2-hydroxyethyl(methyl)sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20611116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).