2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol

C20H20N2O4S — CID 4064215

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol
SMILESCOc1ccc(/N=c2\scc(-c3ccc4c(c3)OCCO4)n2CCO)cc1
InChIInChI=1S/C20H20N2O4S/c1-24-16-5-3-15(4-6-16)21-20-22(8-9-23)17(13-27-20)14-2-7-18-19(12-14)26-11-10-25-18/h2-7,12-13,23H,8-11H2,1H3/b21-20-
InChIKeyFKJFLOMHZRRMEB-MRCUWXFGSA-N
MW384.46 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol (PubChem CID 4064215) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol
PubChem CID4064215
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol
SMILESCOc1ccc(/N=c2\scc(-c3ccc4c(c3)OCCO4)n2CCO)cc1
InChIInChI=1S/C20H20N2O4S/c1-24-16-5-3-15(4-6-16)21-20-22(8-9-23)17(13-27-20)14-2-7-18-19(12-14)26-11-10-25-18/h2-7,12-13,23H,8-11H2,1H3/b21-20-
InChIKeyFKJFLOMHZRRMEB-MRCUWXFGSA-N
XLogP3.22
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol (CID 4064215) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol is COc1ccc(/N=c2\scc(-c3ccc4c(c3)OCCO4)n2CCO)cc1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol?
The InChIKey is FKJFLOMHZRRMEB-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-24-16-5-3-15(4-6-16)21-20-22(8-9-23)17(13-27-20)14-2-7-18-19(12-14)26-11-10-25-18/h2-7,12-13,23H,8-11H2,1H3/b21-20-.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol has a molecular weight of 384.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol is sourced from PubChem (CID 4064215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).