4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid

C17H16N2O3S2 — CID 2131658

IUPAC4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid
SMILESCCn1c(-c2ccccc2)cs/c1=N\c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H16N2O3S2/c1-2-19-16(13-6-4-3-5-7-13)12-23-17(19)18-14-8-10-15(11-9-14)24(20,21)22/h3-12H,2H2,1H3,(H,20,21,22)/b18-17-
InChIKeyBVQGWRSKFRSMFC-ZCXUNETKSA-N
MW360.46 g/mol
LogP3.72
Rot. Bonds4

About 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid

4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid (PubChem CID 2131658) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid
PubChem CID2131658
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid
SMILESCCn1c(-c2ccccc2)cs/c1=N\c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H16N2O3S2/c1-2-19-16(13-6-4-3-5-7-13)12-23-17(19)18-14-8-10-15(11-9-14)24(20,21)22/h3-12H,2H2,1H3,(H,20,21,22)/b18-17-
InChIKeyBVQGWRSKFRSMFC-ZCXUNETKSA-N
XLogP3.72
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

Diethyl{2-[4-phenyl-2-(phenylazamethylene)(1,3-thiazolin-3-yl)]ethyl}amine
CID 1537448
3-[(3-benzyl-1,3-thiazolidin-2-ylidene)amino]-N,N-dimethylbenzenesulfonamide
CID 4832920
4-[[3-Cyclohexyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185236
4-[[4-(4-Cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185239
4-[[3-Cyclohexyl-4-(2,4-difluorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185240
4-[[3-Cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185242
4-[[3-Cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185243
4-[(3-Cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide
CID 122185246
4-[[4-(4-Methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 145979618
4-[(3,4-Diphenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide
CID 145989433
4-[[4-(4-Bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 156010502
4-[[4-(4-Cyanophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 156010986

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid?
The IUPAC name of 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid (CID 2131658) is 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid is CCn1c(-c2ccccc2)cs/c1=N\c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid?
The InChIKey is BVQGWRSKFRSMFC-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-2-19-16(13-6-4-3-5-7-13)12-23-17(19)18-14-8-10-15(11-9-14)24(20,21)22/h3-12H,2H2,1H3,(H,20,21,22)/b18-17-.
What are the key properties of 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid?
4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid has a molecular weight of 360.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonic acid is sourced from PubChem (CID 2131658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).