4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine

C21H22N2O3S — CID 4848229

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCOCCCn1c(-c2ccc3c(c2)OCCO3)cs/c1=N\c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-24-11-5-10-23-18(15-27-21(23)22-17-6-3-2-4-7-17)16-8-9-19-20(14-16)26-13-12-25-19/h2-4,6-9,14-15H,5,10-13H2,1H3/b22-21-
InChIKeyYXNLKDOQUXSGDT-DQRAZIAOSA-N
MW382.49 g/mol
LogP4.26
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 4848229) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine
PubChem CID4848229
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCOCCCn1c(-c2ccc3c(c2)OCCO3)cs/c1=N\c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-24-11-5-10-23-18(15-27-21(23)22-17-6-3-2-4-7-17)16-8-9-19-20(14-16)26-13-12-25-19/h2-4,6-9,14-15H,5,10-13H2,1H3/b22-21-
InChIKeyYXNLKDOQUXSGDT-DQRAZIAOSA-N
XLogP4.26
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine (CID 4848229) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine is COCCCn1c(-c2ccc3c(c2)OCCO3)cs/c1=N\c1ccccc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is YXNLKDOQUXSGDT-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-24-11-5-10-23-18(15-27-21(23)22-17-6-3-2-4-7-17)16-8-9-19-20(14-16)26-13-12-25-19/h2-4,6-9,14-15H,5,10-13H2,1H3/b22-21-.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 382.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 4848229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).