sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H12N7NaO5S3 — CID 139655265

About sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139655265) has the molecular formula C16H12N7NaO5S3 and a molecular weight of 501.51 g/mol. Its IUPAC name is sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139655265
• Molecular Formula: C16H12N7NaO5S3
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.00
• IUPAC Name: sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(/C=C\c4cnns4)CS[C@H]23)cs1.[Na+]
• InChI: InChI=1S/C16H13N7O5S3.Na/c17-16-19-8(5-30-16)9(21-28)12(24)20-10-13(25)23-11(15(26)27)6(4-29-14(10)23)1-2-7-3-18-22-31-7;/h1-3,5,10,14,28H,4H2,(H2,17,19)(H,20,24)(H,26,27);/q;+1/p-1/b2-1-,21-9-;/t10?,14-;/m1./s1
• InChIKey: DXLHDCTWAVBHMN-YLMZPSRQSA-M
• XLogP: -4.12
• TPSA: 186.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139655265) is sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(/C=C\c4cnns4)CS[C@H]23)cs1.[Na+].

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

The InChIKey is DXLHDCTWAVBHMN-YLMZPSRQSA-M. The full InChI is InChI=1S/C16H13N7O5S3.Na/c17-16-19-8(5-30-16)9(21-28)12(24)20-10-13(25)23-11(15(26)27)6(4-29-14(10)23)1-2-7-3-18-22-31-7;/h1-3,5,10,14,28H,4H2,(H2,17,19)(H,20,24)(H,26,27);/q;+1/p-1/b2-1-,21-9-;/t10?,14-;/m1./s1.

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

sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 501.51 g/mol, XLogP of -4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139655265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).