(6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H14N8O5S3 — CID 139757523

About (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139757523) has the molecular formula C14H14N8O5S3 and a molecular weight of 470.52 g/mol. Its IUPAC name is (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139757523
• Molecular Formula: C14H14N8O5S3
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.02
• IUPAC Name: (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(N)/C=C/SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3nsc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C14H14N8O5S3/c15-5(16)1-2-28-4-3-29-12-7(11(24)22(12)8(4)13(25)26)18-10(23)6(20-27)9-19-14(17)30-21-9/h1-2,7,12,27H,3H2,(H3,15,16)(H,18,23)(H,25,26)(H2,17,19,21)/b2-1+,20-6-/t7?,12-/m1/s1
• InChIKey: CKGYVEKZLLMLNT-NAGPEILASA-N
• XLogP: -0.82
• TPSA: 220.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139757523) is (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(N)/C=C/SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3nsc(N)n3)[C@H]2SC1.

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

The InChIKey is CKGYVEKZLLMLNT-NAGPEILASA-N. The full InChI is InChI=1S/C14H14N8O5S3/c15-5(16)1-2-28-4-3-29-12-7(11(24)22(12)8(4)13(25)26)18-10(23)6(20-27)9-19-14(17)30-21-9/h1-2,7,12,27H,3H2,(H3,15,16)(H,18,23)(H,25,26)(H2,17,19,21)/b2-1+,20-6-/t7?,12-/m1/s1.

What are the key properties of (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 470.52 g/mol, XLogP of -0.82, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139757523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).