(7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H19N9O5S3 — CID 70632656

About (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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 70632656) has the molecular formula C16H19N9O5S3 and a molecular weight of 513.59 g/mol. Its IUPAC name is (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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: (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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: 70632656
• Molecular Formula: C16H19N9O5S3
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.07
• IUPAC Name: (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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: CO[C@]1(NC(=O)CSCn2cnnn2)C(=O)N2C(C(=O)O)=C(CSc3ncnn3C)CSC21
• InChI: InChI=1S/C16H19N9O5S3/c1-23-15(17-6-19-23)33-4-9-3-32-14-16(30-2,13(29)25(14)11(9)12(27)28)20-10(26)5-31-8-24-7-18-21-22-24/h6-7,14H,3-5,8H2,1-2H3,(H,20,26)(H,27,28)/t14?,16-/m1/s1
• InChIKey: MMXVKNFHJJCYND-BZSJEYESSA-N
• XLogP: -1.00
• TPSA: 170.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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 (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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 70632656) is (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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 (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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 (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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 CO[C@]1(NC(=O)CSCn2cnnn2)C(=O)N2C(C(=O)O)=C(CSc3ncnn3C)CSC21.

What is the InChIKey of (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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 MMXVKNFHJJCYND-BZSJEYESSA-N. The full InChI is InChI=1S/C16H19N9O5S3/c1-23-15(17-6-19-23)33-4-9-3-32-14-16(30-2,13(29)25(14)11(9)12(27)28)20-10(26)5-31-8-24-7-18-21-22-24/h6-7,14H,3-5,8H2,1-2H3,(H,20,26)(H,27,28)/t14?,16-/m1/s1.

What are the key properties of (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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 513.59 g/mol, XLogP of -1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-methoxy-3-[(2-methyl-1,2,4-triazol-3-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 70632656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).