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

C15H17FN2O2S — CID 79396693

IUPAC2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCN(c1ccc(F)cc1)c1nc(C(C)C)c(C(=O)O)s1
InChIInChI=1S/C15H17FN2O2S/c1-4-18(11-7-5-10(16)6-8-11)15-17-12(9(2)3)13(21-15)14(19)20/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyHKQCTNJOJIDPPS-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.26
Rot. Bonds5

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

2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 79396693) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID79396693
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCN(c1ccc(F)cc1)c1nc(C(C)C)c(C(=O)O)s1
InChIInChI=1S/C15H17FN2O2S/c1-4-18(11-7-5-10(16)6-8-11)15-17-12(9(2)3)13(21-15)14(19)20/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyHKQCTNJOJIDPPS-UHFFFAOYSA-N
XLogP4.26
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 79396693) is 2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CCN(c1ccc(F)cc1)c1nc(C(C)C)c(C(=O)O)s1.
What is the InChIKey of 2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HKQCTNJOJIDPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-4-18(11-7-5-10(16)6-8-11)15-17-12(9(2)3)13(21-15)14(19)20/h5-9H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79396693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).