ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C16H15F3N2O5S2 — CID 84562338

IUPACethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(CS(C)(=O)=O)cc2)nc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O5S2/c1-3-26-14(23)11-12(16(17,18)19)20-15(27-11)21-13(22)10-6-4-9(5-7-10)8-28(2,24)25/h4-7H,3,8H2,1-2H3,(H,20,21,22)
InChIKeyPOJKJSMQECYCST-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.14
Rot. Bonds6

About ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 84562338) has the molecular formula C16H15F3N2O5S2 and a molecular weight of 436.43 g/mol. Its IUPAC name is ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID84562338
Molecular FormulaC16H15F3N2O5S2
Molecular Weight436.43 g/mol
Exact Mass436.04
IUPAC Nameethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(CS(C)(=O)=O)cc2)nc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O5S2/c1-3-26-14(23)11-12(16(17,18)19)20-15(27-11)21-13(22)10-6-4-9(5-7-10)8-28(2,24)25/h4-7H,3,8H2,1-2H3,(H,20,21,22)
InChIKeyPOJKJSMQECYCST-UHFFFAOYSA-N
XLogP3.14
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 51146352
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84558528
ethyl 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84564034
ethyl 2-[3-(4-methylphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84559958
ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961
4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782405
ethyl 2-(thiophen-2-ylsulfonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84564229
ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560761
ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561176
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 8006451
ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266801
ethyl 2-(cyclohexanecarbonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561185

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 84562338) is ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(CS(C)(=O)=O)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is POJKJSMQECYCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O5S2/c1-3-26-14(23)11-12(16(17,18)19)20-15(27-11)21-13(22)10-6-4-9(5-7-10)8-28(2,24)25/h4-7H,3,8H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 436.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84562338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).