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

C17H15N6NaO5S3 — CID 139702149

About sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-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]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139702149) has the molecular formula C17H15N6NaO5S3 and a molecular weight of 502.54 g/mol. Its IUPAC name is sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-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]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139702149
• Molecular Formula: C17H15N6NaO5S3
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.02
• IUPAC Name: sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: N#CCC/C=C/SC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1.[Na+]
• InChI: InChI=1S/C17H16N6O5S3.Na/c18-4-2-1-3-5-29-9-7-30-15-11(14(25)23(15)12(9)16(26)27)21-13(24)10(22-28)8-6-31-17(19)20-8;/h3,5-6,11,15,28H,1-2,7H2,(H2,19,20)(H,21,24)(H,26,27);/q;+1/p-1/b5-3+,22-10-;/t11?,15-;/m1./s1
• InChIKey: NNILNQQQJXKMBC-QXTYBADASA-M
• XLogP: -3.18
• TPSA: 184.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-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]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139702149) is sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-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]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-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]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N#CCC/C=C/SC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1.[Na+].

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

The InChIKey is NNILNQQQJXKMBC-QXTYBADASA-M. The full InChI is InChI=1S/C17H16N6O5S3.Na/c18-4-2-1-3-5-29-9-7-30-15-11(14(25)23(15)12(9)16(26)27)21-13(24)10(22-28)8-6-31-17(19)20-8;/h3,5-6,11,15,28H,1-2,7H2,(H2,19,20)(H,21,24)(H,26,27);/q;+1/p-1/b5-3+,22-10-;/t11?,15-;/m1./s1.

What are the key properties of sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-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]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 502.54 g/mol, XLogP of -3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 12 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]-3-[(E)-4-cyanobut-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139702149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).