ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C17H17F3N2O3S2 — CID 55668327

IUPACethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSC(F)(F)F)nc1C
InChIInChI=1S/C17H17F3N2O3S2/c1-3-25-15(24)14-11(2)21-16(27-14)22(9-12-7-5-4-6-8-12)13(23)10-26-17(18,19)20/h4-8H,3,9-10H2,1-2H3
InChIKeyFUHRCRIVDSQQRI-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.41
Rot. Bonds7

About ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55668327) has the molecular formula C17H17F3N2O3S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55668327
Molecular FormulaC17H17F3N2O3S2
Molecular Weight418.46 g/mol
Exact Mass418.06
IUPAC Nameethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSC(F)(F)F)nc1C
InChIInChI=1S/C17H17F3N2O3S2/c1-3-25-15(24)14-11(2)21-16(27-14)22(9-12-7-5-4-6-8-12)13(23)10-26-17(18,19)20/h4-8H,3,9-10H2,1-2H3
InChIKeyFUHRCRIVDSQQRI-UHFFFAOYSA-N
XLogP4.41
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39963842
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CID 2511357
ethyl 2-[benzyl-[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16523299
ethyl 2-[benzyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16529711
ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2390390
ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55493868
ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478595
ethyl 2-[benzyl-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2368566
ethyl 2-[benzyl-[2-(2-phenoxyethoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55758558
ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55544007
ethyl 2-[benzyl-[2-(quinoxaline-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 43028921
ethyl 2-[benzyl-[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55668327) is ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSC(F)(F)F)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FUHRCRIVDSQQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S2/c1-3-25-15(24)14-11(2)21-16(27-14)22(9-12-7-5-4-6-8-12)13(23)10-26-17(18,19)20/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55668327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).