prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H20N2O4S2 — CID 14370530

About prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 14370530) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 14370530
• Molecular Formula: C17H20N2O4S2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.09
• IUPAC Name: prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(SCc2scnc2C)CC2C(C(C)O)C(=O)N12
• InChI: InChI=1S/C17H20N2O4S2/c1-4-5-23-17(22)15-12(24-7-13-9(2)18-8-25-13)6-11-14(10(3)20)16(21)19(11)15/h4,8,10-11,14,20H,1,5-7H2,2-3H3
• InChIKey: TXYIYTPRKBIIGW-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 14370530) is prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(SCc2scnc2C)CC2C(C(C)O)C(=O)N12.

What is the InChIKey of prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is TXYIYTPRKBIIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-4-5-23-17(22)15-12(24-7-13-9(2)18-8-25-13)6-11-14(10(3)20)16(21)19(11)15/h4,8,10-11,14,20H,1,5-7H2,2-3H3.

What are the key properties of prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 14370530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).