ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C18H17F3N4O3S — CID 25107424

IUPACethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc1C(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c1-4-28-16(26)14-15(18(19,20)21)24-17(29-14)23-11-5-6-12(13(7-11)27-3)25-8-10(2)22-9-25/h5-9H,4H2,1-3H3,(H,23,24)
InChIKeyDAUUCPFKNODAIR-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.58
Rot. Bonds6

About ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 25107424) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID25107424
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Nameethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc1C(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c1-4-28-16(26)14-15(18(19,20)21)24-17(29-14)23-11-5-6-12(13(7-11)27-3)25-8-10(2)22-9-25/h5-9H,4H2,1-3H3,(H,23,24)
InChIKeyDAUUCPFKNODAIR-UHFFFAOYSA-N
XLogP4.58
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,1,1-trifluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one
CID 87190919
2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]acetamide
CID 72543944
tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 25106279
4-[(1S)-1-amino-3-methylbutyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 86624690
2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzamide
CID 140531616
methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
CID 46216604
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
4-(4-chlorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 86624674
(Z)-5-amino-3-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenylimino]-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-one
CID 173286641
ethyl 4-tert-butyl-2-(2,3-dihydro-1H-inden-5-ylamino)-1,3-thiazole-5-carboxylate
CID 123173088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 25107424) is ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is DAUUCPFKNODAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-4-28-16(26)14-15(18(19,20)21)24-17(29-14)23-11-5-6-12(13(7-11)27-3)25-8-10(2)22-9-25/h5-9H,4H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 426.42 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25107424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).