N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide

C21H24FN3O3S2 — CID 4625130

IUPACN,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCO)cc1
InChIInChI=1S/C21H24FN3O3S2/c1-3-24(4-2)30(27,28)19-11-5-16(6-12-19)20-15-29-21(25(20)13-14-26)23-18-9-7-17(22)8-10-18/h5-12,15,26H,3-4,13-14H2,1-2H3/b23-21-
InChIKeyOSOBTALZIIJTDW-LNVKXUELSA-N
MW449.57 g/mol
LogP3.61
Rot. Bonds8

About N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide

N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 4625130) has the molecular formula C21H24FN3O3S2 and a molecular weight of 449.57 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID4625130
Molecular FormulaC21H24FN3O3S2
Molecular Weight449.57 g/mol
Exact Mass449.12
IUPAC NameN,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCO)cc1
InChIInChI=1S/C21H24FN3O3S2/c1-3-24(4-2)30(27,28)19-11-5-16(6-12-19)20-15-29-21(25(20)13-14-26)23-18-9-7-17(22)8-10-18/h5-12,15,26H,3-4,13-14H2,1-2H3/b23-21-
InChIKeyOSOBTALZIIJTDW-LNVKXUELSA-N
XLogP3.61
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide 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 N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide (CID 4625130) is N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCO)cc1.
What is the InChIKey of N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is OSOBTALZIIJTDW-LNVKXUELSA-N. The full InChI is InChI=1S/C21H24FN3O3S2/c1-3-24(4-2)30(27,28)19-11-5-16(6-12-19)20-15-29-21(25(20)13-14-26)23-18-9-7-17(22)8-10-18/h5-12,15,26H,3-4,13-14H2,1-2H3/b23-21-.
What are the key properties of N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide?
N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 449.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 4625130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).