methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

C19H11F5N2O3S — CID 24765114

IUPACmethyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2c(F)cccc2F)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H11F5N2O3S/c1-29-17(28)14-15(9-4-2-5-10(8-9)19(22,23)24)30-18(25-14)26-16(27)13-11(20)6-3-7-12(13)21/h2-8H,1H3,(H,25,26,27)
InChIKeyKKQKKSSVBCUQPM-UHFFFAOYSA-N
MW442.37 g/mol
LogP5.15
Rot. Bonds4

About methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 24765114) has the molecular formula C19H11F5N2O3S and a molecular weight of 442.37 g/mol. Its IUPAC name is methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID24765114
Molecular FormulaC19H11F5N2O3S
Molecular Weight442.37 g/mol
Exact Mass442.04
IUPAC Namemethyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2c(F)cccc2F)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H11F5N2O3S/c1-29-17(28)14-15(9-4-2-5-10(8-9)19(22,23)24)30-18(25-14)26-16(27)13-11(20)6-3-7-12(13)21/h2-8H,1H3,(H,25,26,27)
InChIKeyKKQKKSSVBCUQPM-UHFFFAOYSA-N
XLogP5.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 24765114) is methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)c2c(F)cccc2F)sc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KKQKKSSVBCUQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5N2O3S/c1-29-17(28)14-15(9-4-2-5-10(8-9)19(22,23)24)30-18(25-14)26-16(27)13-11(20)6-3-7-12(13)21/h2-8H,1H3,(H,25,26,27).
What are the key properties of methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 442.37 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 24765114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).