4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine

C21H23N3O2S2 — CID 23935360

IUPAC4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2cc(OC)ccc2OC)n1N=Cc1sccc1C
InChIInChI=1S/C21H23N3O2S2/c1-14(2)11-22-21-24(23-12-20-15(3)8-9-27-20)18(13-28-21)17-10-16(25-4)6-7-19(17)26-5/h6-10,12-13H,1,11H2,2-5H3/b22-21-,23-12?
InChIKeySQRFANXRJNMDSB-XTWJKVAUSA-N
MW413.57 g/mol
LogP4.96
Rot. Bonds7

About 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine

4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23935360) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID23935360
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2cc(OC)ccc2OC)n1N=Cc1sccc1C
InChIInChI=1S/C21H23N3O2S2/c1-14(2)11-22-21-24(23-12-20-15(3)8-9-27-20)18(13-28-21)17-10-16(25-4)6-7-19(17)26-5/h6-10,12-13H,1,11H2,2-5H3/b22-21-,23-12?
InChIKeySQRFANXRJNMDSB-XTWJKVAUSA-N
XLogP4.96
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.96
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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Related Compounds

4-(2-methoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23739770
4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine
CID 23994084
2-[N-[4-(2,5-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenol
CID 135849922
3-(butan-2-ylideneamino)-4-(2,4-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23881615
4-(2,4-dimethoxyphenyl)-3-(1H-indol-3-ylmethylideneamino)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 135765719
2-methoxy-5-[[4-(4-methylphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23964685
tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate
CID 23910819
4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135813503
2-[[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
4-(2,4-dimethoxyphenyl)-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23770307
4-(4-methoxyphenyl)-N-methyl-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23792353
1-[[4-(2,5-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]naphthalen-2-ol
CID 135776075

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 23935360) is 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2cc(OC)ccc2OC)n1N=Cc1sccc1C.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is SQRFANXRJNMDSB-XTWJKVAUSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-14(2)11-22-21-24(23-12-20-15(3)8-9-27-20)18(13-28-21)17-10-16(25-4)6-7-19(17)26-5/h6-10,12-13H,1,11H2,2-5H3/b22-21-,23-12?.
What are the key properties of 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine?
4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 413.57 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23935360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).