trisodium;(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxylatomethoxyimino)acetyl]amino]-3-[(4-carboxylato-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H12N7Na3O10S4 — CID 173422028

About trisodium;(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxylatomethoxyimino)acetyl]amino]-3-[(4-carboxylato-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

trisodium;(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxylatomethoxyimino)acetyl]amino]-3-[(4-carboxylato-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173422028) has the molecular formula C18H12N7Na3O10S4 and a molecular weight of 683.57 g/mol. Its IUPAC name is trisodium;(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxylatomethoxyimino)acetyl]amino]-3-[(4-carboxylato-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: trisodium;(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxylatomethoxyimino)acetyl]amino]-3-[(4-carboxylato-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173422028
• Molecular Formula: C18H12N7Na3O10S4
• Molecular Weight: 683.57 g/mol
• Exact Mass: 682.92
• IUPAC Name: trisodium;(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxylatomethoxyimino)acetyl]amino]-3-[(4-carboxylato-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(C(=NOCC(=O)[O-])C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4s[nH]c(=O)c4C(=O)[O-])CS[C@@H]23)ns1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H15N7O10S4.3Na/c19-18-21-10(23-39-18)7(22-35-1-5(26)27)12(29)20-8-13(30)25-9(16(33)34)4(2-36-14(8)25)3-37-17-6(15(31)32)11(28)24-38-17;;;/h8,14H,1-3H2,(H,20,29)(H,24,28)(H,26,27)(H,31,32)(H,33,34)(H2,19,21,23);;;/q;3*+1/p-3/t8?,14-;;;/m0.../s1
• InChIKey: CSVPJTGFQFBUNR-VJPAHTHJSA-K
• XLogP: -14.09
• TPSA: 276.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.57
LogP ≤ 5	-14.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of trisodium;(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxylatomethoxyimino)acetyl]amino]-3-[(4-carboxylato-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173422028) is trisodium;(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxylatomethoxyimino)acetyl]amino]-3-[(4-carboxylato-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for trisodium;(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxylatomethoxyimino)acetyl]amino]-3-[(4-carboxylato-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(C(=NOCC(=O)[O-])C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4s[nH]c(=O)c4C(=O)[O-])CS[C@@H]23)ns1.[Na+].[Na+].[Na+].

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

The InChIKey is CSVPJTGFQFBUNR-VJPAHTHJSA-K. The full InChI is InChI=1S/C18H15N7O10S4.3Na/c19-18-21-10(23-39-18)7(22-35-1-5(26)27)12(29)20-8-13(30)25-9(16(33)34)4(2-36-14(8)25)3-37-17-6(15(31)32)11(28)24-38-17;;;/h8,14H,1-3H2,(H,20,29)(H,24,28)(H,26,27)(H,31,32)(H,33,34)(H2,19,21,23);;;/q;3*+1/p-3/t8?,14-;;;/m0.../s1.

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

trisodium;(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxylatomethoxyimino)acetyl]amino]-3-[(4-carboxylato-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 683.57 g/mol, XLogP of -14.09, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxylatomethoxyimino)acetyl]amino]-3-[(4-carboxylato-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173422028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).