4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine

C20H27N3O2S — CID 23994084

IUPAC4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2cc(OC)ccc2OC)n1N=C(CC)CC
InChIInChI=1S/C20H27N3O2S/c1-7-15(8-2)22-23-18(13-26-20(23)21-12-14(3)4)17-11-16(24-5)9-10-19(17)25-6/h9-11,13H,3,7-8,12H2,1-2,4-6H3/b21-20-
InChIKeyZPXUXFYPPTYJNV-MRCUWXFGSA-N
MW373.52 g/mol
LogP4.73
Rot. Bonds8

About 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine

4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine (PubChem CID 23994084) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine
PubChem CID23994084
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2cc(OC)ccc2OC)n1N=C(CC)CC
InChIInChI=1S/C20H27N3O2S/c1-7-15(8-2)22-23-18(13-26-20(23)21-12-14(3)4)17-11-16(24-5)9-10-19(17)25-6/h9-11,13H,3,7-8,12H2,1-2,4-6H3/b21-20-
InChIKeyZPXUXFYPPTYJNV-MRCUWXFGSA-N
XLogP4.73
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(butan-2-ylideneamino)-4-(2,4-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23881615
2-[N-[4-(2,5-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenol
CID 135849922
N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23941442
4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23935360
3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxyphenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23967743
4-(2,5-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23767611
(Z)-4-(2,5-dimethoxyphenyl)-N-ethyl-3-[(Z)-1-(furan-2-yl)ethylideneamino]-1,3-thiazol-2-imine
CID 6283588
4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol
CID 135772495
3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23905208
3-[1-(furan-2-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23821389
4-(2,4-dimethoxyphenyl)-3-(1H-indol-3-ylmethylideneamino)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 135765719
2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135755983

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine (CID 23994084) is 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2cc(OC)ccc2OC)n1N=C(CC)CC.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine?
The InChIKey is ZPXUXFYPPTYJNV-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-7-15(8-2)22-23-18(13-26-20(23)21-12-14(3)4)17-11-16(24-5)9-10-19(17)25-6/h9-11,13H,3,7-8,12H2,1-2,4-6H3/b21-20-.
What are the key properties of 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine?
4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine has a molecular weight of 373.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 23994084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).