7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H18N10O5S3 — CID 21482134

About 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 21482134) has the molecular formula C15H18N10O5S3 and a molecular weight of 514.58 g/mol. Its IUPAC name is 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 21482134
• Molecular Formula: C15H18N10O5S3
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.06
• IUPAC Name: 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1(NC(=O)CSCn2cnnn2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
• InChI: InChI=1S/C15H18N10O5S3/c1-23-14(18-20-21-23)33-4-8-3-32-13-15(30-2,12(29)25(13)10(8)11(27)28)17-9(26)5-31-7-24-6-16-19-22-24/h6,13H,3-5,7H2,1-2H3,(H,17,26)(H,27,28)
• InChIKey: YYAHMIHTSWEDPF-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 183.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 21482134) is 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(NC(=O)CSCn2cnnn2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21.

What is the InChIKey of 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YYAHMIHTSWEDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N10O5S3/c1-23-14(18-20-21-23)33-4-8-3-32-13-15(30-2,12(29)25(13)10(8)11(27)28)17-9(26)5-31-7-24-6-16-19-22-24/h6,13H,3-5,7H2,1-2H3,(H,17,26)(H,27,28).

What are the key properties of 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of -1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 21482134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).