sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H21N4NaO6S4 — CID 90677881

About sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90677881) has the molecular formula C17H21N4NaO6S4 and a molecular weight of 528.64 g/mol. Its IUPAC name is sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 90677881
• Molecular Formula: C17H21N4NaO6S4
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.02
• IUPAC Name: sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12.[Na+]
• InChI: InChI=1S/C17H22N4O6S4.Na/c1-3-4-5-31(26,27)8-11(22)18-12-14(23)21-13(16(24)25)10(6-28-15(12)21)7-29-17-20-19-9(2)30-17;/h12,15H,3-8H2,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/t12-,15-;/m1./s1
• InChIKey: DFBVDACBBSLEEN-XRZFDKQNSA-M
• XLogP: -3.44
• TPSA: 149.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90677881) is sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12.[Na+].

What is the InChIKey of sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DFBVDACBBSLEEN-XRZFDKQNSA-M. The full InChI is InChI=1S/C17H22N4O6S4.Na/c1-3-4-5-31(26,27)8-11(22)18-12-14(23)21-13(16(24)25)10(6-28-15(12)21)7-29-17-20-19-9(2)30-17;/h12,15H,3-8H2,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/t12-,15-;/m1./s1.

What are the key properties of sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 528.64 g/mol, XLogP of -3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-7-[(2-butylsulfonylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90677881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).