(4R,5S,6S)-3-[(3S,5S)-5-[(5-chloro-6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H26ClN4O4S2+ — CID 154441975

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

(4R,5S,6S)-3-[(3S,5S)-5-[(5-chloro-6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154441975) has the molecular formula C21H26ClN4O4S2+ and a molecular weight of 498.05 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloro-6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloro-6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 154441975
• Molecular Formula: C21H26ClN4O4S2+
• Molecular Weight: 498.05 g/mol
• Exact Mass: 497.11
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloro-6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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(S[C@@H]3CN[C@H](Cc4cn5c(Cl)[n+](C)cc5s4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C21H25ClN4O4S2/c1-9-16-15(10(2)27)19(28)26(16)17(20(29)30)18(9)32-12-4-11(23-6-12)5-13-7-25-14(31-13)8-24(3)21(25)22/h7-12,15-16,23,27H,4-6H2,1-3H3/p+1/t9-,10-,11+,12+,15-,16-/m1/s1
• InChIKey: UUZYDWFEJFZCNF-ZNNLQBODSA-O
• XLogP: 1.64
• TPSA: 98.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.05
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloro-6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154441975) is (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloro-6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloro-6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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(S[C@@H]3CN[C@H](Cc4cn5c(Cl)[n+](C)cc5s4)C3)[C@H](C)[C@H]12.

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

The InChIKey is UUZYDWFEJFZCNF-ZNNLQBODSA-O. The full InChI is InChI=1S/C21H25ClN4O4S2/c1-9-16-15(10(2)27)19(28)26(16)17(20(29)30)18(9)32-12-4-11(23-6-12)5-13-7-25-14(31-13)8-24(3)21(25)22/h7-12,15-16,23,27H,4-6H2,1-3H3/p+1/t9-,10-,11+,12+,15-,16-/m1/s1.

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

(4R,5S,6S)-3-[(3S,5S)-5-[(5-chloro-6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 498.05 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloro-6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154441975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).