(6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H16Cl2N4O5S — CID 54143413

About (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54143413) has the molecular formula C17H16Cl2N4O5S and a molecular weight of 459.31 g/mol. Its IUPAC name is (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54143413
• Molecular Formula: C17H16Cl2N4O5S
• Molecular Weight: 459.31 g/mol
• Exact Mass: 458.02
• IUPAC Name: (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N/C(COc1ccc(Cl)cc1)=N\CC(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12
• InChI: InChI=1S/C17H16Cl2N4O5S/c18-8-1-3-9(4-2-8)28-6-11(20)21-5-12(24)22-13-15(25)23-14(17(26)27)10(19)7-29-16(13)23/h1-4,13,16H,5-7H2,(H2,20,21)(H,22,24)(H,26,27)/t13?,16-/m0/s1
• InChIKey: OCQZRXQVNVGADD-VYIIXAMBSA-N
• XLogP: 1.01
• TPSA: 134.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.31
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54143413) is (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N/C(COc1ccc(Cl)cc1)=N\CC(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12.

What is the InChIKey of (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OCQZRXQVNVGADD-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H16Cl2N4O5S/c18-8-1-3-9(4-2-8)28-6-11(20)21-5-12(24)22-13-15(25)23-14(17(26)27)10(19)7-29-16(13)23/h1-4,13,16H,5-7H2,(H2,20,21)(H,22,24)(H,26,27)/t13?,16-/m0/s1.

What are the key properties of (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 459.31 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54143413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).