7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

C14H14ClN7O3S3 — CID 123493549

About 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (PubChem CID 123493549) has the molecular formula C14H14ClN7O3S3 and a molecular weight of 459.97 g/mol. Its IUPAC name is 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.

Molecular Properties

• Compound Name: 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
• PubChem CID: 123493549
• Molecular Formula: C14H14ClN7O3S3
• Molecular Weight: 459.97 g/mol
• Exact Mass: 459.00
• IUPAC Name: 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
• SMILES: Cn1nnnc1SCC1=C(C(=O)Cl)N2C(=O)C(NC(=O)CSCC#N)C2SC1
• InChI: InChI=1S/C14H14ClN7O3S3/c1-21-14(18-19-20-21)28-5-7-4-27-13-9(17-8(23)6-26-3-2-16)12(25)22(13)10(7)11(15)24/h9,13H,3-6H2,1H3,(H,17,23)
• InChIKey: KGNHFAYQHUBQHU-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 133.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.97
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?

The IUPAC name of 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (CID 123493549) is 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.

What is the SMILES notation for 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?

The canonical SMILES for 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is Cn1nnnc1SCC1=C(C(=O)Cl)N2C(=O)C(NC(=O)CSCC#N)C2SC1.

What is the InChIKey of 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?

The InChIKey is KGNHFAYQHUBQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN7O3S3/c1-21-14(18-19-20-21)28-5-7-4-27-13-9(17-8(23)6-26-3-2-16)12(25)22(13)10(7)11(15)24/h9,13H,3-6H2,1H3,(H,17,23).

What are the key properties of 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?

7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride has a molecular weight of 459.97 g/mol, XLogP of -0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is sourced from PubChem (CID 123493549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).