ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C21H20F3N3O3S — CID 59807577

IUPACethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)n1
InChIInChI=1S/C21H20F3N3O3S/c1-4-30-18(28)10-14-11-31-20(25-14)26-19(29)15-9-12(2)27(13(15)3)17-8-6-5-7-16(17)21(22,23)24/h5-9,11H,4,10H2,1-3H3,(H,25,26,29)
InChIKeyYPQCLXDEFUZNRS-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.93
Rot. Bonds6

About ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 59807577) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID59807577
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Nameethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)n1
InChIInChI=1S/C21H20F3N3O3S/c1-4-30-18(28)10-14-11-31-20(25-14)26-19(29)15-9-12(2)27(13(15)3)17-8-6-5-7-16(17)21(22,23)24/h5-9,11H,4,10H2,1-3H3,(H,25,26,29)
InChIKeyYPQCLXDEFUZNRS-UHFFFAOYSA-N
XLogP4.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate 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

N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135870953
N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135915053
Ethyl 2-[2-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 89944193
Ethyl (2-{[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino}-1,3-thiazol-4-yl)acetate
CID 3237566
ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate
CID 41485042
Ethyl 2-(2-(4-(2,5-dioxopyrrolidin-1-yl)benzamido)thiazol-4-yl)acetate
CID 4180602
3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 5067061
2,5-dimethyl-N-(1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11588658
N-(1,3-benzothiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11640266
N-[5-(dimethylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538836
(2-{[1-(4-Fluorobenzyl)-1H-pyrrole-2-carbonyl]-amino}-thiazol-4-yl) acetic acid ethyl ester
CID 59513989
2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 59807577) is ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)n1.
What is the InChIKey of ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is YPQCLXDEFUZNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-4-30-18(28)10-14-11-31-20(25-14)26-19(29)15-9-12(2)27(13(15)3)17-8-6-5-7-16(17)21(22,23)24/h5-9,11H,4,10H2,1-3H3,(H,25,26,29).
What are the key properties of ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 451.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 59807577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).