7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H12ClN7O5S3 — CID 59541656

About 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 59541656) has the molecular formula C15H12ClN7O5S3 and a molecular weight of 501.96 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 59541656
• Molecular Formula: C15H12ClN7O5S3
• Molecular Weight: 501.96 g/mol
• Exact Mass: 500.98
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-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(Sc4csnn4)CCC23)c(Cl)s1
• InChI: InChI=1S/C15H12ClN7O5S3/c16-11-8(19-15(17)31-11)9(21-28)12(24)18-7-4-1-2-5(30-6-3-29-22-20-6)10(14(26)27)23(4)13(7)25/h3-4,7,28H,1-2H2,(H2,17,19)(H,18,24)(H,26,27)/b21-9-
• InChIKey: WSVDVGMGMJOGRM-NKVSQWTQSA-N
• XLogP: 0.99
• TPSA: 183.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.96
LogP ≤ 5	0.99
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 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 59541656) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-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(Sc4csnn4)CCC23)c(Cl)s1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WSVDVGMGMJOGRM-NKVSQWTQSA-N. The full InChI is InChI=1S/C15H12ClN7O5S3/c16-11-8(19-15(17)31-11)9(21-28)12(24)18-7-4-1-2-5(30-6-3-29-22-20-6)10(14(26)27)23(4)13(7)25/h3-4,7,28H,1-2H2,(H2,17,19)(H,18,24)(H,26,27)/b21-9-.

What are the key properties of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 501.96 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 59541656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).