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

C12H12N2O2S — CID 113486843

IUPAC2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cscn1
InChIInChI=1S/C12H12N2O2S/c1-8(11-6-17-7-13-11)14-10-5-3-2-4-9(10)12(15)16/h2-8,14H,1H3,(H,15,16)
InChIKeyYWKSSTNUDUMOGG-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.01
Rot. Bonds4

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

2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid (PubChem CID 113486843) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid
PubChem CID113486843
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cscn1
InChIInChI=1S/C12H12N2O2S/c1-8(11-6-17-7-13-11)14-10-5-3-2-4-9(10)12(15)16/h2-8,14H,1H3,(H,15,16)
InChIKeyYWKSSTNUDUMOGG-UHFFFAOYSA-N
XLogP3.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[2-[1-(1,3-thiazol-4-yl)ethylamino]phenyl]acetamide
CID 115928894
2-(methoxymethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 115928988
2-morpholin-4-yl-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 115925823
2-[1-(2-hydroxyphenyl)ethylamino]benzoic acid
CID 43322121
2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 115928997
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid
CID 43322120
2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43139536
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-(3-hydroxybutan-2-ylamino)benzoic acid
CID 131071288
N-benzhydryl-1-(1,3-thiazol-4-yl)ethanamine
CID 115878793
N-[2-fluoro-5-[1-(1,3-thiazol-4-yl)ethylamino]phenyl]acetamide
CID 115925911

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid (CID 113486843) is 2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1cscn1.
What is the InChIKey of 2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
The InChIKey is YWKSSTNUDUMOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(11-6-17-7-13-11)14-10-5-3-2-4-9(10)12(15)16/h2-8,14H,1H3,(H,15,16).
What are the key properties of 2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid has a molecular weight of 248.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 113486843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).