(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide

C23H27IN5O4S2+ — CID 154419965

About (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide

(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide (PubChem CID 154419965) has the molecular formula C23H27IN5O4S2+ and a molecular weight of 628.54 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide
• PubChem CID: 154419965
• Molecular Formula: C23H27IN5O4S2+
• Molecular Weight: 628.54 g/mol
• Exact Mass: 628.05
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)I)=C(S[C@@H]3CN[C@H](/C=C\c4n5ccsc5c[n+]4CC(N)=O)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H26IN5O4S2/c1-11-19-18(12(2)30)23(33)29(19)20(22(24)32)21(11)35-14-7-13(26-8-14)3-4-16-27(9-15(25)31)10-17-28(16)5-6-34-17/h3-6,10-14,18-19,26,30H,7-9H2,1-2H3,(H-,25,31)/p+1/b4-3-/t11-,12-,13-,14+,18-,19-/m1/s1
• InChIKey: ICBQYYAHHFEWKL-AQQDSLSASA-O
• XLogP: 1.28
• TPSA: 121.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide (CID 154419965) is (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)I)=C(S[C@@H]3CN[C@H](/C=C\c4n5ccsc5c[n+]4CC(N)=O)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide?

The InChIKey is ICBQYYAHHFEWKL-AQQDSLSASA-O. The full InChI is InChI=1S/C23H26IN5O4S2/c1-11-19-18(12(2)30)23(33)29(19)20(22(24)32)21(11)35-14-7-13(26-8-14)3-4-16-27(9-15(25)31)10-17-28(16)5-6-34-17/h3-6,10-14,18-19,26,30H,7-9H2,1-2H3,(H-,25,31)/p+1/b4-3-/t11-,12-,13-,14+,18-,19-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide?

(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide has a molecular weight of 628.54 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)imidazo[5,1-b][1,3]thiazol-6-ium-5-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide is sourced from PubChem (CID 154419965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).