ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate

C14H13F3N2O2S — CID 172775273

IUPACethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate
SMILESCCOC(=O)N=c1scc(C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C14H13F3N2O2S/c1-2-21-13(20)18-12-19(8-10-6-4-3-5-7-10)11(9-22-12)14(15,16)17/h3-7,9H,2,8H2,1H3
InChIKeyNMUQWMDMCQOMMJ-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.67
Rot. Bonds3

About ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate

ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate (PubChem CID 172775273) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate
PubChem CID172775273
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Nameethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate
SMILESCCOC(=O)N=c1scc(C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C14H13F3N2O2S/c1-2-21-13(20)18-12-19(8-10-6-4-3-5-7-10)11(9-22-12)14(15,16)17/h3-7,9H,2,8H2,1H3
InChIKeyNMUQWMDMCQOMMJ-UHFFFAOYSA-N
XLogP3.67
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-(1-benzylquinolin-2-ylidene)carbamate
CID 20981932
ethyl (NZ)-N-[3-(2-chlorophenyl)-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]carbamate
CID 167458182
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 177469008
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
ethyl 3-benzyl-2-oxo-4-phenylimidazole-1-carboxylate
CID 10426272
ethyl 2-[4-(4-ethylphenyl)-2-phenylimino-1,3-thiazol-3-yl]acetate
CID 4993132
ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate
CID 23327144
ethyl N-(3-methyl-1,3-thiazol-2-ylidene)carbamate
CID 131232981
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate?
The IUPAC name of ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate (CID 172775273) is ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate.
What is the SMILES notation for ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate?
The canonical SMILES for ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate is CCOC(=O)N=c1scc(C(F)(F)F)n1Cc1ccccc1.
What is the InChIKey of ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate?
The InChIKey is NMUQWMDMCQOMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-2-21-13(20)18-12-19(8-10-6-4-3-5-7-10)11(9-22-12)14(15,16)17/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate?
ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate has a molecular weight of 330.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate is sourced from PubChem (CID 172775273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).