7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H19ClN10O7S3 — CID 13137929

About 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13137929) has the molecular formula C22H19ClN10O7S3 and a molecular weight of 667.11 g/mol. Its IUPAC name is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 13137929
• Molecular Formula: C22H19ClN10O7S3
• Molecular Weight: 667.11 g/mol
• Exact Mass: 666.03
• IUPAC Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N\Oc2ccc(Cl)cc2)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CCC(=O)O)CSC23)ns1
• InChI: InChI=1S/C22H19ClN10O7S3/c23-10-1-3-11(4-2-10)40-28-13(16-26-21(24)43-29-16)17(36)25-14-18(37)33-15(20(38)39)9(7-41-19(14)33)8-42-22-27-30-31-32(22)6-5-12(34)35/h1-4,14,19H,5-8H2,(H,25,36)(H,34,35)(H,38,39)(H2,24,26,29)/b28-13+
• InChIKey: CNSPYRHJDJZNFI-XODNFHPESA-N
• XLogP: 0.55
• TPSA: 241.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.11
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13137929) is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N\Oc2ccc(Cl)cc2)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CCC(=O)O)CSC23)ns1.

What is the InChIKey of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CNSPYRHJDJZNFI-XODNFHPESA-N. The full InChI is InChI=1S/C22H19ClN10O7S3/c23-10-1-3-11(4-2-10)40-28-13(16-26-21(24)43-29-16)17(36)25-14-18(37)33-15(20(38)39)9(7-41-19(14)33)8-42-22-27-30-31-32(22)6-5-12(34)35/h1-4,14,19H,5-8H2,(H,25,36)(H,34,35)(H,38,39)(H2,24,26,29)/b28-13+.

What are the key properties of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 667.11 g/mol, XLogP of 0.55, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13137929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).