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

C21H26IN4O4S2+ — CID 154419955

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[hydroxy-(6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide (PubChem CID 154419955) has the molecular formula C21H26IN4O4S2+ and a molecular weight of 589.50 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[hydroxy-(6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[hydroxy-(6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide
• PubChem CID: 154419955
• Molecular Formula: C21H26IN4O4S2+
• Molecular Weight: 589.50 g/mol
• Exact Mass: 589.04
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[hydroxy-(6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-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(O)c4cn5c[n+](C)cc5s4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C21H26IN4O4S2/c1-9-16-15(10(2)27)21(30)26(16)17(20(22)29)19(9)31-11-4-12(23-5-11)18(28)13-6-25-8-24(3)7-14(25)32-13/h6-12,15-16,18,23,27-28H,4-5H2,1-3H3/q+1/t9-,10-,11+,12+,15-,16-,18?/m1/s1
• InChIKey: AJDVIAASXXUHJL-YPHZYCPVSA-N
• XLogP: 1.35
• TPSA: 98.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.50
LogP ≤ 5	1.35
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)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[hydroxy-(6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[hydroxy-(6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide (CID 154419955) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[hydroxy-(6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide.

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

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[hydroxy-(6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-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(O)c4cn5c[n+](C)cc5s4)C3)[C@H](C)[C@H]12.

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

The InChIKey is AJDVIAASXXUHJL-YPHZYCPVSA-N. The full InChI is InChI=1S/C21H26IN4O4S2/c1-9-16-15(10(2)27)21(30)26(16)17(20(22)29)19(9)31-11-4-12(23-5-11)18(28)13-6-25-8-24(3)7-14(25)32-13/h6-12,15-16,18,23,27-28H,4-5H2,1-3H3/q+1/t9-,10-,11+,12+,15-,16-,18?/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[hydroxy-(6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide has a molecular weight of 589.50 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[hydroxy-(6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide is sourced from PubChem (CID 154419955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).