3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

C23H23N3O3S — CID 23932545

IUPAC3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2OC)n1N=C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H23N3O3S/c1-4-11-24-23-26(19(15-30-23)18-7-5-6-8-20(18)27-3)25-16(2)17-9-10-21-22(14-17)29-13-12-28-21/h4-10,14-15H,1,11-13H2,2-3H3/b24-23-,25-16?
InChIKeyCBMAODUYCGQNTA-CTQCDUDSSA-N
MW421.52 g/mol
LogP4.36
Rot. Bonds6

About 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 23932545) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID23932545
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2OC)n1N=C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H23N3O3S/c1-4-11-24-23-26(19(15-30-23)18-7-5-6-8-20(18)27-3)25-16(2)17-9-10-21-22(14-17)29-13-12-28-21/h4-10,14-15H,1,11-13H2,2-3H3/b24-23-,25-16?
InChIKeyCBMAODUYCGQNTA-CTQCDUDSSA-N
XLogP4.36
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (CID 23932545) is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccccc2OC)n1N=C(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is CBMAODUYCGQNTA-CTQCDUDSSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-4-11-24-23-26(19(15-30-23)18-7-5-6-8-20(18)27-3)25-16(2)17-9-10-21-22(14-17)29-13-12-28-21/h4-10,14-15H,1,11-13H2,2-3H3/b24-23-,25-16?.
What are the key properties of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 421.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23932545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).