3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid

C12H10F2N2O2S — CID 63825206

IUPAC3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESO=C(O)c1cc(F)c(NCCc2cscn2)c(F)c1
InChIInChI=1S/C12H10F2N2O2S/c13-9-3-7(12(17)18)4-10(14)11(9)15-2-1-8-5-19-6-16-8/h3-6,15H,1-2H2,(H,17,18)
InChIKeyRCVFGYZDBOZYAL-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.77
Rot. Bonds5

About 3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid

3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid (PubChem CID 63825206) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
PubChem CID63825206
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESO=C(O)c1cc(F)c(NCCc2cscn2)c(F)c1
InChIInChI=1S/C12H10F2N2O2S/c13-9-3-7(12(17)18)4-10(14)11(9)15-2-1-8-5-19-6-16-8/h3-6,15H,1-2H2,(H,17,18)
InChIKeyRCVFGYZDBOZYAL-UHFFFAOYSA-N
XLogP2.77
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 55260097
2,6-difluoro-1-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,4-diamine
CID 63830219
3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106034765
4-amino-3-fluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63831827
5-bromo-2-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-3-carboxylic acid
CID 55260858
2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325328
2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 115367543
3,5-difluoro-4-(3-phenylpropylamino)benzoic acid
CID 63187020
5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid
CID 63825763
2-[ethyl-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 63824166
5-amino-2,4-difluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63830560
3-amino-2,2,3-trimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]butanamide
CID 65266866

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid (CID 63825206) is 3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid is O=C(O)c1cc(F)c(NCCc2cscn2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
The InChIKey is RCVFGYZDBOZYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c13-9-3-7(12(17)18)4-10(14)11(9)15-2-1-8-5-19-6-16-8/h3-6,15H,1-2H2,(H,17,18).
What are the key properties of 3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 63825206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).