2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H24N2O6S — CID 163674307

IUPAC2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1cccc(-c2csc(CCCOC3OC(CO)C(O)C(O)C3O)n2)c1
InChIInChI=1S/C18H24N2O6S/c19-11-4-1-3-10(7-11)12-9-27-14(20-12)5-2-6-25-18-17(24)16(23)15(22)13(8-21)26-18/h1,3-4,7,9,13,15-18,21-24H,2,5-6,8,19H2
InChIKeyJFHLOMRSJIZRCZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.14
Rot. Bonds7

About 2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163674307) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163674307
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1cccc(-c2csc(CCCOC3OC(CO)C(O)C(O)C3O)n2)c1
InChIInChI=1S/C18H24N2O6S/c19-11-4-1-3-10(7-11)12-9-27-14(20-12)5-2-6-25-18-17(24)16(23)15(22)13(8-21)26-18/h1,3-4,7,9,13,15-18,21-24H,2,5-6,8,19H2
InChIKeyJFHLOMRSJIZRCZ-UHFFFAOYSA-N
XLogP0.14
TPSA138.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163674307) is 2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1cccc(-c2csc(CCCOC3OC(CO)C(O)C(O)C3O)n2)c1.
What is the InChIKey of 2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JFHLOMRSJIZRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c19-11-4-1-3-10(7-11)12-9-27-14(20-12)5-2-6-25-18-17(24)16(23)15(22)13(8-21)26-18/h1,3-4,7,9,13,15-18,21-24H,2,5-6,8,19H2.
What are the key properties of 2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 396.47 g/mol, XLogP of 0.14, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-aminophenyl)-1,3-thiazol-2-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163674307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).