ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate

C17H15ClF3N3O3S — CID 118732501

IUPACethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1NC(=O)C1CC1
InChIInChI=1S/C17H15ClF3N3O3S/c1-2-27-15(26)12-13(23-14(25)8-3-4-8)24-16(28-12)22-9-5-6-11(18)10(7-9)17(19,20)21/h5-8H,2-4H2,1H3,(H,22,24)(H,23,25)
InChIKeyYFCXOVAJMCTTRJ-UHFFFAOYSA-N
MW433.84 g/mol
LogP5.08
Rot. Bonds6

About ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate

ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate (PubChem CID 118732501) has the molecular formula C17H15ClF3N3O3S and a molecular weight of 433.84 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate
PubChem CID118732501
Molecular FormulaC17H15ClF3N3O3S
Molecular Weight433.84 g/mol
Exact Mass433.05
IUPAC Nameethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1NC(=O)C1CC1
InChIInChI=1S/C17H15ClF3N3O3S/c1-2-27-15(26)12-13(23-14(25)8-3-4-8)24-16(28-12)22-9-5-6-11(18)10(7-9)17(19,20)21/h5-8H,2-4H2,1H3,(H,22,24)(H,23,25)
InChIKeyYFCXOVAJMCTTRJ-UHFFFAOYSA-N
XLogP5.08
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.84
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 118732493
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
ethyl 2-(cyclohexanecarbonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561185
ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate
CID 801654
ethyl 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 35760818
ethyl 2-(cyclohexanecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 868821
ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19206940
N-[4-chloro-3-(trifluoromethyl)phenyl]thiolane-3-carboxamide
CID 110863729
ethyl 4-tert-butyl-2-(2,3-dihydro-1H-inden-5-ylamino)-1,3-thiazole-5-carboxylate
CID 123173088
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 43836598
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 72945585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate (CID 118732501) is ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1NC(=O)C1CC1.
What is the InChIKey of ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is YFCXOVAJMCTTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3S/c1-2-27-15(26)12-13(23-14(25)8-3-4-8)24-16(28-12)22-9-5-6-11(18)10(7-9)17(19,20)21/h5-8H,2-4H2,1H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate?
ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 433.84 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118732501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).