4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid

C21H20F3NO2S — CID 139349533

IUPAC4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid
SMILESCCCCCC1=C(c2ccc(-c3ccc(F)c(F)c3)cc2)N(F)C(C(=O)O)S1
InChIInChI=1S/C21H20F3NO2S/c1-2-3-4-5-18-19(25(24)20(28-18)21(26)27)14-8-6-13(7-9-14)15-10-11-16(22)17(23)12-15/h6-12,20H,2-5H2,1H3,(H,26,27)
InChIKeyOCFGZWDOECNIQT-UHFFFAOYSA-N
MW407.46 g/mol
LogP6.22
Rot. Bonds7

About 4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid

4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid (PubChem CID 139349533) has the molecular formula C21H20F3NO2S and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid
PubChem CID139349533
Molecular FormulaC21H20F3NO2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid
SMILESCCCCCC1=C(c2ccc(-c3ccc(F)c(F)c3)cc2)N(F)C(C(=O)O)S1
InChIInChI=1S/C21H20F3NO2S/c1-2-3-4-5-18-19(25(24)20(28-18)21(26)27)14-8-6-13(7-9-14)15-10-11-16(22)17(23)12-15/h6-12,20H,2-5H2,1H3,(H,26,27)
InChIKeyOCFGZWDOECNIQT-UHFFFAOYSA-N
XLogP6.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid (CID 139349533) is 4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid is CCCCCC1=C(c2ccc(-c3ccc(F)c(F)c3)cc2)N(F)C(C(=O)O)S1.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid?
The InChIKey is OCFGZWDOECNIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2S/c1-2-3-4-5-18-19(25(24)20(28-18)21(26)27)14-8-6-13(7-9-14)15-10-11-16(22)17(23)12-15/h6-12,20H,2-5H2,1H3,(H,26,27).
What are the key properties of 4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid?
4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid has a molecular weight of 407.46 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)phenyl]-3-fluoro-5-pentyl-2H-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 139349533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).