(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C16H15N7O5S3 — CID 173274840

About (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173274840) has the molecular formula C16H15N7O5S3 and a molecular weight of 481.54 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173274840
• Molecular Formula: C16H15N7O5S3
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.03
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(C=Cc4cncs4)(C(=O)O)CS[C@H]23)ns1
• InChI: InChI=1S/C16H15N7O5S3/c17-15-20-10(22-31-15)8(21-28)11(24)19-9-12(25)23-4-16(14(26)27,5-29-13(9)23)2-1-7-3-18-6-30-7/h1-3,6,9,13,28H,4-5H2,(H,19,24)(H,26,27)(H2,17,20,22)/t9?,13-,16?/m1/s1
• InChIKey: IYQJKNTZIZLMPY-MQLBYTAOSA-N
• XLogP: -0.06
• TPSA: 183.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	4
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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173274840) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(C=Cc4cncs4)(C(=O)O)CS[C@H]23)ns1.

What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is IYQJKNTZIZLMPY-MQLBYTAOSA-N. The full InChI is InChI=1S/C16H15N7O5S3/c17-15-20-10(22-31-15)8(21-28)11(24)19-9-12(25)23-4-16(14(26)27,5-29-13(9)23)2-1-7-3-18-6-30-7/h1-3,6,9,13,28H,4-5H2,(H,19,24)(H,26,27)(H2,17,20,22)/t9?,13-,16?/m1/s1.

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

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 481.54 g/mol, XLogP of -0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173274840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).