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

C18H16F2N2O2S — CID 68769554

IUPAC1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
SMILESCCCc1cn(Cc2ccc(F)c(F)c2)c(C(=O)O)c1-c1nccs1
InChIInChI=1S/C18H16F2N2O2S/c1-2-3-12-10-22(9-11-4-5-13(19)14(20)8-11)16(18(23)24)15(12)17-21-6-7-25-17/h4-8,10H,2-3,9H2,1H3,(H,23,24)
InChIKeyIRVDREATIOEENK-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.59
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid (PubChem CID 68769554) has the molecular formula C18H16F2N2O2S and a molecular weight of 362.40 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
PubChem CID68769554
Molecular FormulaC18H16F2N2O2S
Molecular Weight362.40 g/mol
Exact Mass362.09
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid
SMILESCCCc1cn(Cc2ccc(F)c(F)c2)c(C(=O)O)c1-c1nccs1
InChIInChI=1S/C18H16F2N2O2S/c1-2-3-12-10-22(9-11-4-5-13(19)14(20)8-11)16(18(23)24)15(12)17-21-6-7-25-17/h4-8,10H,2-3,9H2,1H3,(H,23,24)
InChIKeyIRVDREATIOEENK-UHFFFAOYSA-N
XLogP4.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.59
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-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid (CID 68769554) is 1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid is CCCc1cn(Cc2ccc(F)c(F)c2)c(C(=O)O)c1-c1nccs1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is IRVDREATIOEENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O2S/c1-2-3-12-10-22(9-11-4-5-13(19)14(20)8-11)16(18(23)24)15(12)17-21-6-7-25-17/h4-8,10H,2-3,9H2,1H3,(H,23,24).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid?
1-[(3,4-difluorophenyl)methyl]-4-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 362.40 g/mol, XLogP of 4.59, 6 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-propyl-3-(1,3-thiazol-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 68769554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).