(6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H12ClN3O4S2 — CID 88686409

About (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88686409) has the molecular formula C14H12ClN3O4S2 and a molecular weight of 385.85 g/mol. Its IUPAC name is (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88686409
• Molecular Formula: C14H12ClN3O4S2
• Molecular Weight: 385.85 g/mol
• Exact Mass: 385.00
• IUPAC Name: (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N#C/C=C\SCC(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/Cl)CS[C@@H]12
• InChI: InChI=1S/C14H12ClN3O4S2/c15-3-2-8-6-24-13-10(12(20)18(13)11(8)14(21)22)17-9(19)7-23-5-1-4-16/h1-3,5,10,13H,6-7H2,(H,17,19)(H,21,22)/b3-2+,5-1-/t10?,13-/m0/s1
• InChIKey: QCXGBCSACIMNLS-LDHUYDIJSA-N
• XLogP: 1.25
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.85
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88686409) is (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N#C/C=C\SCC(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/Cl)CS[C@@H]12.

What is the InChIKey of (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QCXGBCSACIMNLS-LDHUYDIJSA-N. The full InChI is InChI=1S/C14H12ClN3O4S2/c15-3-2-8-6-24-13-10(12(20)18(13)11(8)14(21)22)17-9(19)7-23-5-1-4-16/h1-3,5,10,13H,6-7H2,(H,17,19)(H,21,22)/b3-2+,5-1-/t10?,13-/m0/s1.

What are the key properties of (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 385.85 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88686409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).