(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H14ClN7O5S4 — CID 172932893

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

(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172932893) has the molecular formula C16H14ClN7O5S4 and a molecular weight of 548.05 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172932893
• Molecular Formula: C16H14ClN7O5S4
• Molecular Weight: 548.05 g/mol
• Exact Mass: 546.96
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-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(SCSc4nncs4)CC[C@H]23)c(Cl)s1
• InChI: InChI=1S/C16H14ClN7O5S4/c17-11-8(21-15(18)33-11)9(23-29)12(25)20-7-5-1-2-6(10(14(27)28)24(5)13(7)26)31-4-32-16-22-19-3-30-16/h3,5,7,29H,1-2,4H2,(H2,18,21)(H,20,25)(H,27,28)/b23-9-/t5-,7?/m1/s1
• InChIKey: CPSWITLZAKRKIQ-IUNODUDXSA-N
• XLogP: 1.68
• TPSA: 183.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.05
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172932893) is (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-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(SCSc4nncs4)CC[C@H]23)c(Cl)s1.

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

The InChIKey is CPSWITLZAKRKIQ-IUNODUDXSA-N. The full InChI is InChI=1S/C16H14ClN7O5S4/c17-11-8(21-15(18)33-11)9(23-29)12(25)20-7-5-1-2-6(10(14(27)28)24(5)13(7)26)31-4-32-16-22-19-3-30-16/h3,5,7,29H,1-2,4H2,(H2,18,21)(H,20,25)(H,27,28)/b23-9-/t5-,7?/m1/s1.

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

(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 548.05 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172932893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).