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

C19H21N3O4S2 — CID 20671766

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

6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20671766) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 20671766
• Molecular Formula: C19H21N3O4S2
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.10
• IUPAC Name: 6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: [H]/N=C1/CC=C(c2csc(SC3=C(C(=O)O)N4C(=O)C(C(C)O)C4C3C)n2)CC1
• InChI: InChI=1S/C19H21N3O4S2/c1-8-14-13(9(2)23)17(24)22(14)15(18(25)26)16(8)28-19-21-12(7-27-19)10-3-5-11(20)6-4-10/h3,7-9,13-14,20,23H,4-6H2,1-2H3,(H,25,26)/b20-11-
• InChIKey: LOEMSSKMOZTEKT-JAIQZWGSSA-N
• XLogP: 2.98
• TPSA: 114.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20671766) is 6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for 6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C1/CC=C(c2csc(SC3=C(C(=O)O)N4C(=O)C(C(C)O)C4C3C)n2)CC1.

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

The InChIKey is LOEMSSKMOZTEKT-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-8-14-13(9(2)23)17(24)22(14)15(18(25)26)16(8)28-19-21-12(7-27-19)10-3-5-11(20)6-4-10/h3,7-9,13-14,20,23H,4-6H2,1-2H3,(H,25,26)/b20-11-.

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

6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20671766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).