6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H20N3O4S2+ — CID 74996300

About 6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 74996300) has the molecular formula C19H20N3O4S2+ and a molecular weight of 418.52 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 74996300
• Molecular Formula: C19H20N3O4S2+
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.09
• IUPAC Name: 6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc[n+](C)c4)cs3)C(C)C12
• InChI: InChI=1S/C19H19N3O4S2/c1-9-14-13(10(2)23)17(24)22(14)15(18(25)26)16(9)28-19-20-12(8-27-19)11-5-4-6-21(3)7-11/h4-10,13-14,23H,1-3H3/p+1
• InChIKey: YIZKNZCUTZMRGP-UHFFFAOYSA-O
• XLogP: 1.88
• TPSA: 94.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 74996300) is 6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for 6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc[n+](C)c4)cs3)C(C)C12.

What is the InChIKey of 6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is YIZKNZCUTZMRGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O4S2/c1-9-14-13(10(2)23)17(24)22(14)15(18(25)26)16(9)28-19-20-12(8-27-19)11-5-4-6-21(3)7-11/h4-10,13-14,23H,1-3H3/p+1.

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

6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 418.52 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 74996300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).