3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H21N3O9S4 — CID 123186221

About 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 123186221) has the molecular formula C26H21N3O9S4 and a molecular weight of 647.73 g/mol. Its IUPAC name is 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 123186221
• Molecular Formula: C26H21N3O9S4
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.02
• IUPAC Name: 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)OC2C(=O)N3C(C(=O)O)=C(COc4ccc5nc(C6=NC(C(=O)O)CS6)sc5c4)CSC23)cc1
• InChI: InChI=1S/C26H21N3O9S4/c1-12-2-5-15(6-3-12)42(35,36)38-20-23(30)29-19(26(33)34)13(10-40-24(20)29)9-37-14-4-7-16-18(8-14)41-22(27-16)21-28-17(11-39-21)25(31)32/h2-8,17,20,24H,9-11H2,1H3,(H,31,32)(H,33,34)
• InChIKey: DJKIGPVXWIVVEV-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 172.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 123186221) is 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccc(S(=O)(=O)OC2C(=O)N3C(C(=O)O)=C(COc4ccc5nc(C6=NC(C(=O)O)CS6)sc5c4)CSC23)cc1.

What is the InChIKey of 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DJKIGPVXWIVVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O9S4/c1-12-2-5-15(6-3-12)42(35,36)38-20-23(30)29-19(26(33)34)13(10-40-24(20)29)9-37-14-4-7-16-18(8-14)41-22(27-16)21-28-17(11-39-21)25(31)32/h2-8,17,20,24H,9-11H2,1H3,(H,31,32)(H,33,34).

What are the key properties of 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 647.73 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 123186221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).