(6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H21N5O6S3 — CID 70613708

About (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70613708) has the molecular formula C16H21N5O6S3 and a molecular weight of 475.57 g/mol. Its IUPAC name is (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70613708
• Molecular Formula: C16H21N5O6S3
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.07
• IUPAC Name: (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)CS(C)=O)C(=O)N2C(C(=O)O)=C(CSc3nnc(C)n3C)CS[C@H]21
• InChI: InChI=1S/C16H21N5O6S3/c1-8-18-19-15(20(8)2)29-6-9-5-28-14-16(27-3,17-10(22)7-30(4)26)13(25)21(14)11(9)12(23)24/h14H,5-7H2,1-4H3,(H,17,22)(H,23,24)/t14-,16-,30?/m0/s1
• InChIKey: BTAXPZVDFKGUSM-BDASDRCFSA-N
• XLogP: -0.69
• TPSA: 143.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70613708) is (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CS(C)=O)C(=O)N2C(C(=O)O)=C(CSc3nnc(C)n3C)CS[C@H]21.

What is the InChIKey of (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BTAXPZVDFKGUSM-BDASDRCFSA-N. The full InChI is InChI=1S/C16H21N5O6S3/c1-8-18-19-15(20(8)2)29-6-9-5-28-14-16(27-3,17-10(22)7-30(4)26)13(25)21(14)11(9)12(23)24/h14H,5-7H2,1-4H3,(H,17,22)(H,23,24)/t14-,16-,30?/m0/s1.

What are the key properties of (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of -0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70613708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).