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

C16H19N4NaO4S3 — CID 139024223

About sodium (6R,7S)-7-(2,2-dimethylpropanoylamino)-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,7S)-7-(2,2-dimethylpropanoylamino)-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 139024223) has the molecular formula C16H19N4NaO4S3 and a molecular weight of 450.54 g/mol. Its IUPAC name is sodium (6R,7S)-7-(2,2-dimethylpropanoylamino)-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,7S)-7-(2,2-dimethylpropanoylamino)-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: 139024223
• Molecular Formula: C16H19N4NaO4S3
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.05
• IUPAC Name: sodium (6R,7S)-7-(2,2-dimethylpropanoylamino)-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: Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)C(C)(C)C)[C@H]3SC2)s1.[Na+]
• InChI: InChI=1S/C16H20N4O4S3.Na/c1-7-18-19-15(27-7)26-6-8-5-25-12-9(17-14(24)16(2,3)4)11(21)20(12)10(8)13(22)23;/h9,12H,5-6H2,1-4H3,(H,17,24)(H,22,23);/q;+1/p-1/t9-,12+;/m0./s1
• InChIKey: OLJIOFWOVKSXBR-PKKHVXKMSA-M
• XLogP: -2.61
• TPSA: 115.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7S)-7-(2,2-dimethylpropanoylamino)-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,7S)-7-(2,2-dimethylpropanoylamino)-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 139024223) is sodium (6R,7S)-7-(2,2-dimethylpropanoylamino)-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,7S)-7-(2,2-dimethylpropanoylamino)-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,7S)-7-(2,2-dimethylpropanoylamino)-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 Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)C(C)(C)C)[C@H]3SC2)s1.[Na+].

What is the InChIKey of sodium (6R,7S)-7-(2,2-dimethylpropanoylamino)-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 OLJIOFWOVKSXBR-PKKHVXKMSA-M. The full InChI is InChI=1S/C16H20N4O4S3.Na/c1-7-18-19-15(27-7)26-6-8-5-25-12-9(17-14(24)16(2,3)4)11(21)20(12)10(8)13(22)23;/h9,12H,5-6H2,1-4H3,(H,17,24)(H,22,23);/q;+1/p-1/t9-,12+;/m0./s1.

What are the key properties of sodium (6R,7S)-7-(2,2-dimethylpropanoylamino)-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,7S)-7-(2,2-dimethylpropanoylamino)-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 450.54 g/mol, XLogP of -2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7S)-7-(2,2-dimethylpropanoylamino)-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 139024223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).