[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C21H17F3N2O4S2 — CID 22109756

IUPAC[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccc(SCc2cscn2)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2O4S2/c1-13(19(27)26-15-4-6-17(7-5-15)30-21(22,23)24)29-20(28)14-2-8-18(9-3-14)32-11-16-10-31-12-25-16/h2-10,12-13H,11H2,1H3,(H,26,27)
InChIKeyNSYRKVKEPMOBBN-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.52
Rot. Bonds8

About [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 22109756) has the molecular formula C21H17F3N2O4S2 and a molecular weight of 482.51 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID22109756
Molecular FormulaC21H17F3N2O4S2
Molecular Weight482.51 g/mol
Exact Mass482.06
IUPAC Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccc(SCc2cscn2)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2O4S2/c1-13(19(27)26-15-4-6-17(7-5-15)30-21(22,23)24)29-20(28)14-2-8-18(9-3-14)32-11-16-10-31-12-25-16/h2-10,12-13H,11H2,1H3,(H,26,27)
InChIKeyNSYRKVKEPMOBBN-UHFFFAOYSA-N
XLogP5.52
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate 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

[2-Oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597009
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 26012037
[2-Oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2472632
N-(4-methoxyphenyl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 17509214
N-[4-[2-(1,3-thiazol-4-yl)ethoxy]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10162157
2-[[4-[2-[4-[(4-Fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59758995
Tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
CID 67398624
[2-[4-(Difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596642
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2636716
[2-(4-Fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethoxy)benzoate
CID 8003591
[2-[4-(Difluoromethoxy)anilino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 8278341
[2-(4-Fluoroanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8406726

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 22109756) is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is CC(OC(=O)c1ccc(SCc2cscn2)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is NSYRKVKEPMOBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S2/c1-13(19(27)26-15-4-6-17(7-5-15)30-21(22,23)24)29-20(28)14-2-8-18(9-3-14)32-11-16-10-31-12-25-16/h2-10,12-13H,11H2,1H3,(H,26,27).
What are the key properties of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 482.51 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 22109756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).