4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide

C20H23N3O3S2 — CID 52541406

IUPAC4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2c(C)nc3sc(C)cn23)cc1
InChIInChI=1S/C20H23N3O3S2/c1-5-22(6-2)28(25,26)17-9-7-16(8-10-17)19(24)12-11-18-15(4)21-20-23(18)13-14(3)27-20/h7-13H,5-6H2,1-4H3/b12-11+
InChIKeyZXGGTNXUFSTHNL-VAWYXSNFSA-N
MW417.56 g/mol
LogP3.94
Rot. Bonds7

About 4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide

4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 52541406) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
PubChem CID52541406
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2c(C)nc3sc(C)cn23)cc1
InChIInChI=1S/C20H23N3O3S2/c1-5-22(6-2)28(25,26)17-9-7-16(8-10-17)19(24)12-11-18-15(4)21-20-23(18)13-14(3)27-20/h7-13H,5-6H2,1-4H3/b12-11+
InChIKeyZXGGTNXUFSTHNL-VAWYXSNFSA-N
XLogP3.94
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6212939
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6175557
4-[3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 4650336
N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
CID 6372239
1-(3,5-difluorophenyl)-3-[2-methyl-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
CID 70896683
(E)-N-(1-adamantyl)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 24559342
4-(diethylsulfamoyl)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 110395099
(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 24559695
(E)-N-[4-(cyanomethoxy)phenyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 24559941
4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26895521
N,N-diethyl-4-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2093173
(E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51353474

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide (CID 52541406) is 4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2c(C)nc3sc(C)cn23)cc1.
What is the InChIKey of 4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is ZXGGTNXUFSTHNL-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-5-22(6-2)28(25,26)17-9-7-16(8-10-17)19(24)12-11-18-15(4)21-20-23(18)13-14(3)27-20/h7-13H,5-6H2,1-4H3/b12-11+.
What are the key properties of 4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide?
4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 417.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 52541406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).