ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

C17H13F3N4O3S — CID 129233340

IUPACethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2cn(Cc3cc(F)c(F)c(F)c3)cn2)n1
InChIInChI=1S/C17H13F3N4O3S/c1-2-27-16(26)13-7-28-17(22-13)23-15(25)12-6-24(8-21-12)5-9-3-10(18)14(20)11(19)4-9/h3-4,6-8H,2,5H2,1H3,(H,22,23,25)
InChIKeyNWLMPRGALZQALJ-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.23
Rot. Bonds6

About ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 129233340) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID129233340
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Nameethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2cn(Cc3cc(F)c(F)c(F)c3)cn2)n1
InChIInChI=1S/C17H13F3N4O3S/c1-2-27-16(26)13-7-28-17(22-13)23-15(25)12-6-24(8-21-12)5-9-3-10(18)14(20)11(19)4-9/h3-4,6-8H,2,5H2,1H3,(H,22,23,25)
InChIKeyNWLMPRGALZQALJ-UHFFFAOYSA-N
XLogP3.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 59799123
ethyl 2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 16952741
ethyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 42111324
ethyl 2-[(6-methoxypyrimidine-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 121167340
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
ethyl 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 51205234
ethyl 2-(1-benzofuran-2-carbonylamino)-1,3-thiazole-4-carboxylate
CID 2308234
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
ethyl 2-[(3-methoxy-4-methylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51229930
ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 5218735
1-(2-aminoethyl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)imidazole-4-carboxamide
CID 107497913
ethyl 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 55555267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 129233340) is ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2cn(Cc3cc(F)c(F)c(F)c3)cn2)n1.
What is the InChIKey of ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is NWLMPRGALZQALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c1-2-27-16(26)13-7-28-17(22-13)23-15(25)12-6-24(8-21-12)5-9-3-10(18)14(20)11(19)4-9/h3-4,6-8H,2,5H2,1H3,(H,22,23,25).
What are the key properties of ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 410.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 129233340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).