2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid

C13H12N4O2S — CID 104527787

IUPAC2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESN#Cc1cccc(CNc2nc(C(N)C(=O)O)cs2)c1
InChIInChI=1S/C13H12N4O2S/c14-5-8-2-1-3-9(4-8)6-16-13-17-10(7-20-13)11(15)12(18)19/h1-4,7,11H,6,15H2,(H,16,17)(H,18,19)
InChIKeyCXSHDOCNWGMMQQ-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.71
Rot. Bonds5

About 2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid

2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 104527787) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID104527787
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESN#Cc1cccc(CNc2nc(C(N)C(=O)O)cs2)c1
InChIInChI=1S/C13H12N4O2S/c14-5-8-2-1-3-9(4-8)6-16-13-17-10(7-20-13)11(15)12(18)19/h1-4,7,11H,6,15H2,(H,16,17)(H,18,19)
InChIKeyCXSHDOCNWGMMQQ-UHFFFAOYSA-N
XLogP1.71
TPSA112.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527434
2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571600
5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697479
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
CID 62312630
2-amino-N-[(3-cyanophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 55115826
methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370605
3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
CID 133407141
2-amino-N-[(3-cyanophenyl)methyl]-3,3-dimethylbutanamide
CID 76887376
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
N-benzyl-4-propan-2-yl-1,3-thiazol-2-amine
CID 21355599

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid (CID 104527787) is 2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid is N#Cc1cccc(CNc2nc(C(N)C(=O)O)cs2)c1.
What is the InChIKey of 2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CXSHDOCNWGMMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-5-8-2-1-3-9(4-8)6-16-13-17-10(7-20-13)11(15)12(18)19/h1-4,7,11H,6,15H2,(H,16,17)(H,18,19).
What are the key properties of 2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 288.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104527787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).