1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid

C17H14F2N2O2S — CID 68772627

IUPAC1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
SMILESCCc1cn(Cc2ccc(F)c(F)c2)c(C(=O)O)c1-c1nccs1
InChIInChI=1S/C17H14F2N2O2S/c1-2-11-9-21(8-10-3-4-12(18)13(19)7-10)15(17(22)23)14(11)16-20-5-6-24-16/h3-7,9H,2,8H2,1H3,(H,22,23)
InChIKeyNBROIUNDTISPSC-UHFFFAOYSA-N
MW348.37 g/mol
LogP4.20
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid

1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid (PubChem CID 68772627) has the molecular formula C17H14F2N2O2S and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
PubChem CID68772627
Molecular FormulaC17H14F2N2O2S
Molecular Weight348.37 g/mol
Exact Mass348.07
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
SMILESCCc1cn(Cc2ccc(F)c(F)c2)c(C(=O)O)c1-c1nccs1
InChIInChI=1S/C17H14F2N2O2S/c1-2-11-9-21(8-10-3-4-12(18)13(19)7-10)15(17(22)23)14(11)16-20-5-6-24-16/h3-7,9H,2,8H2,1H3,(H,22,23)
InChIKeyNBROIUNDTISPSC-UHFFFAOYSA-N
XLogP4.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid (CID 68772627) is 1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid is CCc1cn(Cc2ccc(F)c(F)c2)c(C(=O)O)c1-c1nccs1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is NBROIUNDTISPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2S/c1-2-11-9-21(8-10-3-4-12(18)13(19)7-10)15(17(22)23)14(11)16-20-5-6-24-16/h3-7,9H,2,8H2,1H3,(H,22,23).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 348.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 68772627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).