2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid

C13H12F2N2O2S — CID 115424262

IUPAC2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCCc2cc(F)cc(F)c2)nc1C(=O)O
InChIInChI=1S/C13H12F2N2O2S/c1-7-11(12(18)19)17-13(20-7)16-3-2-8-4-9(14)6-10(15)5-8/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyBAEZZXBFIYXNLM-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.08
Rot. Bonds5

About 2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 115424262) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID115424262
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCCc2cc(F)cc(F)c2)nc1C(=O)O
InChIInChI=1S/C13H12F2N2O2S/c1-7-11(12(18)19)17-13(20-7)16-3-2-8-4-9(14)6-10(15)5-8/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyBAEZZXBFIYXNLM-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

2-(3,5-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306662
2-[2-(3-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 107856368
5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid
CID 115523007
2-(3-ethoxypropylamino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115423281
2-[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethyl]phenyl]acetic acid
CID 139744779
N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine
CID 79130673
5-acetyl-2-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696786
2-[1-(4-fluorophenyl)propan-2-ylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424374
5-methyl-2-[[2-oxo-2-(propylamino)ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 115423595
2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527812
2-[(4-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424738
2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424822

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 115424262) is 2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(NCCc2cc(F)cc(F)c2)nc1C(=O)O.
What is the InChIKey of 2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is BAEZZXBFIYXNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-7-11(12(18)19)17-13(20-7)16-3-2-8-4-9(14)6-10(15)5-8/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic 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 2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115424262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).