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

C13H12F2N2O2S — CID 106034765

IUPAC3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESCc1nc(CCNc2c(F)cc(C(=O)O)cc2F)cs1
InChIInChI=1S/C13H12F2N2O2S/c1-7-17-9(6-20-7)2-3-16-12-10(14)4-8(13(18)19)5-11(12)15/h4-6,16H,2-3H2,1H3,(H,18,19)
InChIKeySZWGCBMZOPKRDQ-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.08
Rot. Bonds5

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

3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid (PubChem CID 106034765) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
PubChem CID106034765
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESCc1nc(CCNc2c(F)cc(C(=O)O)cc2F)cs1
InChIInChI=1S/C13H12F2N2O2S/c1-7-17-9(6-20-7)2-3-16-12-10(14)4-8(13(18)19)5-11(12)15/h4-6,16H,2-3H2,1H3,(H,18,19)
InChIKeySZWGCBMZOPKRDQ-UHFFFAOYSA-N
XLogP3.08
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106042806
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114139058
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114140022
3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 63825206
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
CID 58112056
2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 106034851
3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 63185095
2-hydroxy-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 106509698
2-amino-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620151
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 106044576
6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid
CID 114139063
4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106039434

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid (CID 106034765) is 3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid is Cc1nc(CCNc2c(F)cc(C(=O)O)cc2F)cs1.
What is the InChIKey of 3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
The InChIKey is SZWGCBMZOPKRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-7-17-9(6-20-7)2-3-16-12-10(14)4-8(13(18)19)5-11(12)15/h4-6,16H,2-3H2,1H3,(H,18,19).
What are the key properties of 3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid has a molecular weight of 298.31 g/mol, XLogP of 3.08, 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-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 106034765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).