2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid

C13H14N2O2S — CID 80572360

IUPAC2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCCc2ccccc2)s1
InChIInChI=1S/C13H14N2O2S/c16-12(17)11-9-15-13(18-11)14-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15)(H,16,17)
InChIKeyGZSZUXFESUYIQD-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.89
Rot. Bonds6

About 2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid

2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 80572360) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID80572360
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCCc2ccccc2)s1
InChIInChI=1S/C13H14N2O2S/c16-12(17)11-9-15-13(18-11)14-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15)(H,16,17)
InChIKeyGZSZUXFESUYIQD-UHFFFAOYSA-N
XLogP2.89
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylethylamino)-1,3-thiazole-5-carbohydrazide
CID 156507445
2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-1,3-thiazole-5-carboxylic acid
CID 80571471
2-(3-cyclopentylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 106006443
2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid
CID 106006404
2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid
CID 80571247
2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylic acid
CID 130569093
methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate
CID 80569027
2-[[6-(benzylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 141349337
2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571600
2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571494
[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
CID 23442548
2-(3-phenylpropylamino)pyridine-3-carboxylic acid
CID 60654935

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid (CID 80572360) is 2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(NCCCc2ccccc2)s1.
What is the InChIKey of 2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GZSZUXFESUYIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-12(17)11-9-15-13(18-11)14-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid?
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80572360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).