disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

C34H30N12Na2O14S8 — CID 173441300

About disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (PubChem CID 173441300) has the molecular formula C34H30N12Na2O14S8 and a molecular weight of 1133.20 g/mol. Its IUPAC name is disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

Molecular Properties

• Compound Name: disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• PubChem CID: 173441300
• Molecular Formula: C34H30N12Na2O14S8
• Molecular Weight: 1133.20 g/mol
• Exact Mass: 1131.96
• IUPAC Name: disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• SMILES: [H]/N=c1\scc(CC(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(CC(=O)O)s4)CS[C@H]23)n1O.[H]/N=c1\scc(CC(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(CC(=O)O)s4)CS[C@H]23)n1O.[Na+].[Na+]
• InChI: InChI=1S/2C17H16N6O7S4.2Na/c2*18-16-23(30)7(5-32-16)1-8(24)19-11-13(27)22-12(15(28)29)6(3-31-14(11)22)4-33-17-21-20-9(34-17)2-10(25)26;;/h2*5,11,14,18,30H,1-4H2,(H,19,24)(H,25,26)(H,28,29);;/q;;2*+1/p-2/b2*18-16-;;/t2*11?,14-;;/m11../s1
• InChIKey: PWXWPLPHAIDPBN-YOMATVQJSA-L
• XLogP: -9.02
• TPSA: 403.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.20
LogP ≤ 5	-9.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The IUPAC name of disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (CID 173441300) is disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

What is the SMILES notation for disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The canonical SMILES for disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is [H]/N=c1\scc(CC(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(CC(=O)O)s4)CS[C@H]23)n1O.[H]/N=c1\scc(CC(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(CC(=O)O)s4)CS[C@H]23)n1O.[Na+].[Na+].

What is the InChIKey of disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The InChIKey is PWXWPLPHAIDPBN-YOMATVQJSA-L. The full InChI is InChI=1S/2C17H16N6O7S4.2Na/c2*18-16-23(30)7(5-32-16)1-8(24)19-11-13(27)22-12(15(28)29)6(3-31-14(11)22)4-33-17-21-20-9(34-17)2-10(25)26;;/h2*5,11,14,18,30H,1-4H2,(H,19,24)(H,25,26)(H,28,29);;/q;;2*+1/p-2/b2*18-16-;;/t2*11?,14-;;/m11../s1.

What are the key properties of disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) has a molecular weight of 1133.20 g/mol, XLogP of -9.02, 18 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(3-hydroxy-2-imino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is sourced from PubChem (CID 173441300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).