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

C14H14N6O6S3 — CID 139702013

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

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139702013) has the molecular formula C14H14N6O6S3 and a molecular weight of 458.50 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139702013
• Molecular Formula: C14H14N6O6S3
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.01
• IUPAC Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(S/C=C\CO)CS[C@H]23)ns1
• InChI: InChI=1S/C14H14N6O6S3/c15-14-17-9(19-29-14)6(18-26)10(22)16-7-11(23)20-8(13(24)25)5(4-28-12(7)20)27-3-1-2-21/h1,3,7,12,21,26H,2,4H2,(H,16,22)(H,24,25)(H2,15,17,19)/b3-1-,18-6-/t7?,12-/m1/s1
• InChIKey: WYMWQNFDRPASJP-ANFUWDLRSA-N
• XLogP: -0.77
• TPSA: 191.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139702013) is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(S/C=C\CO)CS[C@H]23)ns1.

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

The InChIKey is WYMWQNFDRPASJP-ANFUWDLRSA-N. The full InChI is InChI=1S/C14H14N6O6S3/c15-14-17-9(19-29-14)6(18-26)10(22)16-7-11(23)20-8(13(24)25)5(4-28-12(7)20)27-3-1-2-21/h1,3,7,12,21,26H,2,4H2,(H,16,22)(H,24,25)(H2,15,17,19)/b3-1-,18-6-/t7?,12-/m1/s1.

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

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 458.50 g/mol, XLogP of -0.77, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139702013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).