[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

C19H14F2N2O3S — CID 7957254

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(NCc2ccccc2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H14F2N2O3S/c20-14-7-6-13(8-15(14)21)17(24)10-26-18(25)16-11-27-19(23-16)22-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,22,23)
InChIKeyJYKAKIKVAGWTMX-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.07
Rot. Bonds7

About [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7957254) has the molecular formula C19H14F2N2O3S and a molecular weight of 388.40 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID7957254
Molecular FormulaC19H14F2N2O3S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(NCc2ccccc2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H14F2N2O3S/c20-14-7-6-13(8-15(14)21)17(24)10-26-18(25)16-11-27-19(23-16)22-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,22,23)
InChIKeyJYKAKIKVAGWTMX-UHFFFAOYSA-N
XLogP4.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 7957254) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is O=C(COC(=O)c1csc(NCc2ccccc2)n1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is JYKAKIKVAGWTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3S/c20-14-7-6-13(8-15(14)21)17(24)10-26-18(25)16-11-27-19(23-16)22-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,22,23).
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7957254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).