2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid

C13H11N3O2S — CID 82124046

IUPAC2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESN#Cc1cccc(NCc2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C13H11N3O2S/c14-6-9-2-1-3-10(4-9)15-7-12-16-11(8-19-12)5-13(17)18/h1-4,8,15H,5,7H2,(H,17,18)
InChIKeyFJRZGPKGBNUXIJ-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.25
Rot. Bonds5

About 2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 82124046) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID82124046
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESN#Cc1cccc(NCc2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C13H11N3O2S/c14-6-9-2-1-3-10(4-9)15-7-12-16-11(8-19-12)5-13(17)18/h1-4,8,15H,5,7H2,(H,17,18)
InChIKeyFJRZGPKGBNUXIJ-UHFFFAOYSA-N
XLogP2.25
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetamide
CID 110374780
3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 103234348
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(3-cyanophenyl)acetamide
CID 82547638
N-(3-cyanophenyl)-2-[2-(2-pyridin-4-ylethyl)-1,3-thiazol-4-yl]acetamide
CID 110389703
N-[4-[(3-cyanoanilino)methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 43226278
2-[2-(2-anilinoethyl)-1,3-thiazol-4-yl]acetic acid
CID 94274570
3-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 60689652
N-(3-cyanophenyl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 8927230
2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380263
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106
3-(ethylamino)benzonitrile;3-oxobutanoic acid
CID 174667685
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid (CID 82124046) is 2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid is N#Cc1cccc(NCc2nc(CC(=O)O)cs2)c1.
What is the InChIKey of 2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FJRZGPKGBNUXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-6-9-2-1-3-10(4-9)15-7-12-16-11(8-19-12)5-13(17)18/h1-4,8,15H,5,7H2,(H,17,18).
What are the key properties of 2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 273.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 82124046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).