4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine

C25H22N2O2S — CID 138392948

IUPAC4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
SMILESCc1cccc(/N=c2\scc(-c3ccc4c(c3)OCO4)n2CCc2ccccc2)c1
InChIInChI=1S/C25H22N2O2S/c1-18-6-5-9-21(14-18)26-25-27(13-12-19-7-3-2-4-8-19)22(16-30-25)20-10-11-23-24(15-20)29-17-28-23/h2-11,14-16H,12-13,17H2,1H3/b26-25-
InChIKeySZRKMTBSZOMESB-QPLCGJKRSA-N
MW414.53 g/mol
LogP5.73
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine

4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine (PubChem CID 138392948) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
PubChem CID138392948
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
SMILESCc1cccc(/N=c2\scc(-c3ccc4c(c3)OCO4)n2CCc2ccccc2)c1
InChIInChI=1S/C25H22N2O2S/c1-18-6-5-9-21(14-18)26-25-27(13-12-19-7-3-2-4-8-19)22(16-30-25)20-10-11-23-24(15-20)29-17-28-23/h2-11,14-16H,12-13,17H2,1H3/b26-25-
InChIKeySZRKMTBSZOMESB-QPLCGJKRSA-N
XLogP5.73
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.73
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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Related Compounds

N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392938
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxypropyl)-N-phenyl-1,3-thiazol-2-imine
CID 4848229
3-ethyl-N-(3-methylphenyl)-4-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 18552881
6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989451
N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392914
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 23995691
3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 90484802
N,N-dimethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 5229362
N-(2-methylphenyl)-4-(4-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392955
N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 3980869
3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine
CID 20815410
N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
CID 90484804

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine (CID 138392948) is 4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine is Cc1cccc(/N=c2\scc(-c3ccc4c(c3)OCO4)n2CCc2ccccc2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The InChIKey is SZRKMTBSZOMESB-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-18-6-5-9-21(14-18)26-25-27(13-12-19-7-3-2-4-8-19)22(16-30-25)20-10-11-23-24(15-20)29-17-28-23/h2-11,14-16H,12-13,17H2,1H3/b26-25-.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine has a molecular weight of 414.53 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 138392948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).