2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C21H13N3O7S3 — CID 86281582

IUPAC2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2nc3ccc4cc(OS(=O)(=O)c5ccc([N+](=O)[O-])cc5)ccc4c3s2)=N1
InChIInChI=1S/C21H13N3O7S3/c25-21(26)17-10-32-19(23-17)20-22-16-8-1-11-9-13(4-7-15(11)18(16)33-20)31-34(29,30)14-5-2-12(3-6-14)24(27)28/h1-9,17H,10H2,(H,25,26)
InChIKeyPCOPRHXKYKLWKQ-UHFFFAOYSA-N
MW515.55 g/mol
LogP4.07
Rot. Bonds6

About 2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 86281582) has the molecular formula C21H13N3O7S3 and a molecular weight of 515.55 g/mol. Its IUPAC name is 2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID86281582
Molecular FormulaC21H13N3O7S3
Molecular Weight515.55 g/mol
Exact Mass514.99
IUPAC Name2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2nc3ccc4cc(OS(=O)(=O)c5ccc([N+](=O)[O-])cc5)ccc4c3s2)=N1
InChIInChI=1S/C21H13N3O7S3/c25-21(26)17-10-32-19(23-17)20-22-16-8-1-11-9-13(4-7-15(11)18(16)33-20)31-34(29,30)14-5-2-12(3-6-14)24(27)28/h1-9,17H,10H2,(H,25,26)
InChIKeyPCOPRHXKYKLWKQ-UHFFFAOYSA-N
XLogP4.07
TPSA149.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 86281582) is 2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(c2nc3ccc4cc(OS(=O)(=O)c5ccc([N+](=O)[O-])cc5)ccc4c3s2)=N1.
What is the InChIKey of 2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is PCOPRHXKYKLWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O7S3/c25-21(26)17-10-32-19(23-17)20-22-16-8-1-11-9-13(4-7-15(11)18(16)33-20)31-34(29,30)14-5-2-12(3-6-14)24(27)28/h1-9,17H,10H2,(H,25,26).
What are the key properties of 2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 515.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 86281582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).