2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C23H19N3O6S3 — CID 134271155

IUPAC2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESC/C=C(\C=C/C1=CCC=Cc2nc(C3=NC(C(=O)O)CS3)sc21)OS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O6S3/c1-2-16(32-35(31)17-11-8-15(9-12-17)26(29)30)10-7-14-5-3-4-6-18-20(14)34-22(24-18)21-25-19(13-33-21)23(27)28/h2,4-12,19H,3,13H2,1H3,(H,27,28)/b10-7-,16-2+
InChIKeyGPTKRDIDZUZANO-DVIUMNDESA-N
MW529.62 g/mol
LogP5.00
Rot. Bonds8

About 2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 134271155) has the molecular formula C23H19N3O6S3 and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID134271155
Molecular FormulaC23H19N3O6S3
Molecular Weight529.62 g/mol
Exact Mass529.04
IUPAC Name2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESC/C=C(\C=C/C1=CCC=Cc2nc(C3=NC(C(=O)O)CS3)sc21)OS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O6S3/c1-2-16(32-35(31)17-11-8-15(9-12-17)26(29)30)10-7-14-5-3-4-6-18-20(14)34-22(24-18)21-25-19(13-33-21)23(27)28/h2,4-12,19H,3,13H2,1H3,(H,27,28)/b10-7-,16-2+
InChIKeyGPTKRDIDZUZANO-DVIUMNDESA-N
XLogP5.00
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-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-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 134271155) is 2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is C/C=C(\C=C/C1=CCC=Cc2nc(C3=NC(C(=O)O)CS3)sc21)OS(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is GPTKRDIDZUZANO-DVIUMNDESA-N. The full InChI is InChI=1S/C23H19N3O6S3/c1-2-16(32-35(31)17-11-8-15(9-12-17)26(29)30)10-7-14-5-3-4-6-18-20(14)34-22(24-18)21-25-19(13-33-21)23(27)28/h2,4-12,19H,3,13H2,1H3,(H,27,28)/b10-7-,16-2+.
What are the key properties of 2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 529.62 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1Z,3E)-3-(4-nitrophenyl)sulfinyloxypenta-1,3-dienyl]-6H-cyclohepta[d][1,3]thiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 134271155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).