2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid

C20H17F2N3O2S — CID 10150789

IUPAC2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Nc2ccc(F)cc2F)nc1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H17F2N3O2S/c21-13-5-8-16(15(22)11-13)23-20-24-17(18(28-20)19(26)27)12-3-6-14(7-4-12)25-9-1-2-10-25/h3-8,11H,1-2,9-10H2,(H,23,24)(H,26,27)
InChIKeyLDWWMNZASHRJNR-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.13
Rot. Bonds5

About 2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid

2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 10150789) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID10150789
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Nc2ccc(F)cc2F)nc1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H17F2N3O2S/c21-13-5-8-16(15(22)11-13)23-20-24-17(18(28-20)19(26)27)12-3-6-14(7-4-12)25-9-1-2-10-25/h3-8,11H,1-2,9-10H2,(H,23,24)(H,26,27)
InChIKeyLDWWMNZASHRJNR-UHFFFAOYSA-N
XLogP5.13
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid (CID 10150789) is 2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Nc2ccc(F)cc2F)nc1-c1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is LDWWMNZASHRJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c21-13-5-8-16(15(22)11-13)23-20-24-17(18(28-20)19(26)27)12-3-6-14(7-4-12)25-9-1-2-10-25/h3-8,11H,1-2,9-10H2,(H,23,24)(H,26,27).
What are the key properties of 2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid?
2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoroanilino)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 10150789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).