2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

C21H21FN2O3S — CID 146146648

IUPAC2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(F)ccc1-c1ccc(CN2CCC(Cc3nc(C(=O)O)cs3)C2)o1
InChIInChI=1S/C21H21FN2O3S/c1-13-8-15(22)2-4-17(13)19-5-3-16(27-19)11-24-7-6-14(10-24)9-20-23-18(12-28-20)21(25)26/h2-5,8,12,14H,6-7,9-11H2,1H3,(H,25,26)
InChIKeyIPPKFSXFOUCPRH-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.61
Rot. Bonds6

About 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 146146648) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID146146648
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(F)ccc1-c1ccc(CN2CCC(Cc3nc(C(=O)O)cs3)C2)o1
InChIInChI=1S/C21H21FN2O3S/c1-13-8-15(22)2-4-17(13)19-5-3-16(27-19)11-24-7-6-14(10-24)9-20-23-18(12-28-20)21(25)26/h2-5,8,12,14H,6-7,9-11H2,1H3,(H,25,26)
InChIKeyIPPKFSXFOUCPRH-UHFFFAOYSA-N
XLogP4.61
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 146146648) is 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(F)ccc1-c1ccc(CN2CCC(Cc3nc(C(=O)O)cs3)C2)o1.
What is the InChIKey of 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IPPKFSXFOUCPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-13-8-15(22)2-4-17(13)19-5-3-16(27-19)11-24-7-6-14(10-24)9-20-23-18(12-28-20)21(25)26/h2-5,8,12,14H,6-7,9-11H2,1H3,(H,25,26).
What are the key properties of 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 146146648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).