2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid

C13H13FN2O2S — CID 62765126

IUPAC2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN(c1cccc(F)c1)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H13FN2O2S/c1-3-16(10-6-4-5-9(14)7-10)13-15-8(2)11(19-13)12(17)18/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyRFQJPFLRXQVWFI-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.45
Rot. Bonds4

About 2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 62765126) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID62765126
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN(c1cccc(F)c1)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H13FN2O2S/c1-3-16(10-6-4-5-9(14)7-10)13-15-8(2)11(19-13)12(17)18/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyRFQJPFLRXQVWFI-UHFFFAOYSA-N
XLogP3.45
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 62765126) is 2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is CCN(c1cccc(F)c1)c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RFQJPFLRXQVWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-3-16(10-6-4-5-9(14)7-10)13-15-8(2)11(19-13)12(17)18/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62765126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).