sodium (6S)-7-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H15N6NaO4S3 — CID 70582545

About sodium (6S)-7-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-7-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70582545) has the molecular formula C15H15N6NaO4S3 and a molecular weight of 462.51 g/mol. Its IUPAC name is sodium (6S)-7-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-7-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70582545
• Molecular Formula: C15H15N6NaO4S3
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.02
• IUPAC Name: sodium (6S)-7-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1nnc(C2=C(C(=O)[O-])N3C(=O)C(NC(=O)CC4CSC(N)=N4)[C@@H]3SC2)s1.[Na+]
• InChI: InChI=1S/C15H16N6O4S3.Na/c1-5-19-20-11(28-5)7-4-26-13-9(12(23)21(13)10(7)14(24)25)18-8(22)2-6-3-27-15(16)17-6;/h6,9,13H,2-4H2,1H3,(H2,16,17)(H,18,22)(H,24,25);/q;+1/p-1/t6?,9?,13-;/m0./s1
• InChIKey: TVJQHZQOGJVJOQ-UQJLXCPDSA-M
• XLogP: -4.47
• TPSA: 153.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	-4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of sodium (6S)-7-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70582545) is sodium (6S)-7-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (6S)-7-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1nnc(C2=C(C(=O)[O-])N3C(=O)C(NC(=O)CC4CSC(N)=N4)[C@@H]3SC2)s1.[Na+].

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

The InChIKey is TVJQHZQOGJVJOQ-UQJLXCPDSA-M. The full InChI is InChI=1S/C15H16N6O4S3.Na/c1-5-19-20-11(28-5)7-4-26-13-9(12(23)21(13)10(7)14(24)25)18-8(22)2-6-3-27-15(16)17-6;/h6,9,13H,2-4H2,1H3,(H2,16,17)(H,18,22)(H,24,25);/q;+1/p-1/t6?,9?,13-;/m0./s1.

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

sodium (6S)-7-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 462.51 g/mol, XLogP of -4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70582545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).