[2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C19H13F2NO3S — CID 7721086

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H13F2NO3S/c1-11-17(26-18(22-11)12-5-3-2-4-6-12)19(24)25-10-16(23)13-7-8-14(20)15(21)9-13/h2-9H,10H2,1H3
InChIKeyBBZDXBLLLVWEID-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.44
Rot. Bonds5

About [2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 7721086) has the molecular formula C19H13F2NO3S and a molecular weight of 373.38 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID7721086
Molecular FormulaC19H13F2NO3S
Molecular Weight373.38 g/mol
Exact Mass373.06
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H13F2NO3S/c1-11-17(26-18(22-11)12-5-3-2-4-6-12)19(24)25-10-16(23)13-7-8-14(20)15(21)9-13/h2-9H,10H2,1H3
InChIKeyBBZDXBLLLVWEID-UHFFFAOYSA-N
XLogP4.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 7721086) is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is BBZDXBLLLVWEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO3S/c1-11-17(26-18(22-11)12-5-3-2-4-6-12)19(24)25-10-16(23)13-7-8-14(20)15(21)9-13/h2-9H,10H2,1H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 373.38 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7721086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).