3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine

C24H20N2O2S — CID 1238553

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H20N2O2S/c1-17-7-10-19(11-8-17)21-15-29-24(25-20-5-3-2-4-6-20)26(21)14-18-9-12-22-23(13-18)28-16-27-22/h2-13,15H,14,16H2,1H3/b25-24-
InChIKeyQXYJSPUBVIIGRW-IZHYLOQSSA-N
MW400.50 g/mol
LogP5.53
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine

3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 1238553) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine
PubChem CID1238553
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H20N2O2S/c1-17-7-10-19(11-8-17)21-15-29-24(25-20-5-3-2-4-6-20)26(21)14-18-9-12-22-23(13-18)28-16-27-22/h2-13,15H,14,16H2,1H3/b25-24-
InChIKeyQXYJSPUBVIIGRW-IZHYLOQSSA-N
XLogP5.53
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine (CID 1238553) is 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine is Cc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is QXYJSPUBVIIGRW-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-17-7-10-19(11-8-17)21-15-29-24(25-20-5-3-2-4-6-20)26(21)14-18-9-12-22-23(13-18)28-16-27-22/h2-13,15H,14,16H2,1H3/b25-24-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine?
3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 400.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 1238553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).