[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

C18H10Cl2F3N3O3S — CID 27789192

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H10Cl2F3N3O3S/c19-11-3-1-2-9(4-11)16-25-13(8-30-16)17(28)29-7-14(27)26-15-12(20)5-10(6-24-15)18(21,22)23/h1-6,8H,7H2,(H,24,26,27)
InChIKeyJSKRKQDIGBIGPD-UHFFFAOYSA-N
MW476.26 g/mol
LogP5.33
Rot. Bonds5

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 27789192) has the molecular formula C18H10Cl2F3N3O3S and a molecular weight of 476.26 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID27789192
Molecular FormulaC18H10Cl2F3N3O3S
Molecular Weight476.26 g/mol
Exact Mass474.98
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H10Cl2F3N3O3S/c19-11-3-1-2-9(4-11)16-25-13(8-30-16)17(28)29-7-14(27)26-15-12(20)5-10(6-24-15)18(21,22)23/h1-6,8H,7H2,(H,24,26,27)
InChIKeyJSKRKQDIGBIGPD-UHFFFAOYSA-N
XLogP5.33
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.26
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27776005
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2376998
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789125
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789146
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789181
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789186
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 2385544
[2-(butan-2-ylamino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827348
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837883
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789234
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789357

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 27789192) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is O=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is JSKRKQDIGBIGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F3N3O3S/c19-11-3-1-2-9(4-11)16-25-13(8-30-16)17(28)29-7-14(27)26-15-12(20)5-10(6-24-15)18(21,22)23/h1-6,8H,7H2,(H,24,26,27).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 476.26 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 27789192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).