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

C16H18N3O4S+ — CID 18395128

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18395128) has the molecular formula C16H18N3O4S+ and a molecular weight of 348.40 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-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-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 18395128
• Molecular Formula: C16H18N3O4S+
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.10
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-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(C[n+]3cc4sccn4c3)[C@H](C)[C@H]12
• InChI: InChI=1S/C16H17N3O4S/c1-8-10(5-17-6-11-18(7-17)3-4-24-11)14(16(22)23)19-13(8)12(9(2)20)15(19)21/h3-4,6-9,12-13,20H,5H2,1-2H3/p+1/t8-,9+,12+,13+/m0/s1
• InChIKey: PIHNCBSNGZMOOM-HIAZDOBYSA-O
• XLogP: 0.48
• TPSA: 86.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.40
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-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-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18395128) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-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-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-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-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-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(C[n+]3cc4sccn4c3)[C@H](C)[C@H]12.

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

The InChIKey is PIHNCBSNGZMOOM-HIAZDOBYSA-O. The full InChI is InChI=1S/C16H17N3O4S/c1-8-10(5-17-6-11-18(7-17)3-4-24-11)14(16(22)23)19-13(8)12(9(2)20)15(19)21/h3-4,6-9,12-13,20H,5H2,1-2H3/p+1/t8-,9+,12+,13+/m0/s1.

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18395128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).