(E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one

C21H22FNO4S — CID 122330857

IUPAC(E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
SMILESCOc1cc(OC)c(C2SCCN2C(=O)/C=C/c2ccccc2F)cc1OC
InChIInChI=1S/C21H22FNO4S/c1-25-17-13-19(27-3)18(26-2)12-15(17)21-23(10-11-28-21)20(24)9-8-14-6-4-5-7-16(14)22/h4-9,12-13,21H,10-11H2,1-3H3/b9-8+
InChIKeyKFOJAMOHMZVSJP-CMDGGOBGSA-N
MW403.48 g/mol
LogP4.14
Rot. Bonds6

About (E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one

(E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one (PubChem CID 122330857) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
PubChem CID122330857
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Name(E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
SMILESCOc1cc(OC)c(C2SCCN2C(=O)/C=C/c2ccccc2F)cc1OC
InChIInChI=1S/C21H22FNO4S/c1-25-17-13-19(27-3)18(26-2)12-15(17)21-23(10-11-28-21)20(24)9-8-14-6-4-5-7-16(14)22/h4-9,12-13,21H,10-11H2,1-3H3/b9-8+
InChIKeyKFOJAMOHMZVSJP-CMDGGOBGSA-N
XLogP4.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one 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

3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 2860044
4-(2,4,5-Trimethoxybenzyl)thiomorpholine
CID 2838544
2-(2,6-Dimethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one
CID 49805788
3-[3-(Dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one hydrochloride
CID 2861396
3-Benzyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 396391
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-fluoro-N-(3,4,5-trimethoxybenzyl)benzamide
CID 16013567
3-(4-Fluoro-benzenesulfonyl)-2-(2,4,5-trimethoxy-phenyl)-thiazolidine
CID 655645
2-(3,4-Dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 2860695
5-Methyl-3-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 2840150
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1229034
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231247
3-Benzyl-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidine-2,4-dione
CID 1345267

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one (CID 122330857) is (E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one is COc1cc(OC)c(C2SCCN2C(=O)/C=C/c2ccccc2F)cc1OC.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The InChIKey is KFOJAMOHMZVSJP-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-25-17-13-19(27-3)18(26-2)12-15(17)21-23(10-11-28-21)20(24)9-8-14-6-4-5-7-16(14)22/h4-9,12-13,21H,10-11H2,1-3H3/b9-8+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one has a molecular weight of 403.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 122330857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).