4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol

C13H16N2O3S — CID 103953541

IUPAC4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol
SMILESCCC(NCc1ccc(O)c(O)c1O)c1nccs1
InChIInChI=1S/C13H16N2O3S/c1-2-9(13-14-5-6-19-13)15-7-8-3-4-10(16)12(18)11(8)17/h3-6,9,15-18H,2,7H2,1H3
InChIKeyTYPSDGWVCFGQQF-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.50
Rot. Bonds5

About 4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol

4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol (PubChem CID 103953541) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol
PubChem CID103953541
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol
SMILESCCC(NCc1ccc(O)c(O)c1O)c1nccs1
InChIInChI=1S/C13H16N2O3S/c1-2-9(13-14-5-6-19-13)15-7-8-3-4-10(16)12(18)11(8)17/h3-6,9,15-18H,2,7H2,1H3
InChIKeyTYPSDGWVCFGQQF-UHFFFAOYSA-N
XLogP2.50
TPSA85.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
CID 77045231
2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82894965
N-[(2-cyclopropylphenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 79888731
3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
CID 102667261
3-[[1-(1,3-thiazol-2-yl)propylamino]methyl]pentan-3-ol
CID 104578211
N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 79579628
2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid
CID 103253944
[(1S)-1-(1,3-thiazol-2-yl)propyl]hydrazine
CID 124537574
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 64509268
4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol
CID 103953465
2,3-dichloro-N-[1-(1,3-thiazol-2-yl)propyl]prop-2-en-1-amine
CID 79167749
2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 79624178

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol (CID 103953541) is 4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol is CCC(NCc1ccc(O)c(O)c1O)c1nccs1.
What is the InChIKey of 4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol?
The InChIKey is TYPSDGWVCFGQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-9(13-14-5-6-19-13)15-7-8-3-4-10(16)12(18)11(8)17/h3-6,9,15-18H,2,7H2,1H3.
What are the key properties of 4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol?
4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol has a molecular weight of 280.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).