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

C19H19FN2O2S — CID 68769700

IUPAC1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cn(Cc2cccc(F)c2)c(C(=O)O)c1-c1nccs1
InChIInChI=1S/C19H19FN2O2S/c1-12(2)8-14-11-22(10-13-4-3-5-15(20)9-13)17(19(23)24)16(14)18-21-6-7-25-18/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,24)
InChIKeyQSNUGQBGHCCYMR-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.70
Rot. Bonds6

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

1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid (PubChem CID 68769700) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
PubChem CID68769700
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cn(Cc2cccc(F)c2)c(C(=O)O)c1-c1nccs1
InChIInChI=1S/C19H19FN2O2S/c1-12(2)8-14-11-22(10-13-4-3-5-15(20)9-13)17(19(23)24)16(14)18-21-6-7-25-18/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,24)
InChIKeyQSNUGQBGHCCYMR-UHFFFAOYSA-N
XLogP4.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid (CID 68769700) is 1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid is CC(C)Cc1cn(Cc2cccc(F)c2)c(C(=O)O)c1-c1nccs1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is QSNUGQBGHCCYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-12(2)8-14-11-22(10-13-4-3-5-15(20)9-13)17(19(23)24)16(14)18-21-6-7-25-18/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,24).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 68769700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).