3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

C21H23N3O2S2 — CID 23761943

IUPAC3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2cccs2)n1N=Cc1ccc(OCC)c(OC)c1
InChIInChI=1S/C21H23N3O2S2/c1-5-26-18-9-8-16(11-19(18)25-4)13-23-24-17(20-7-6-10-27-20)14-28-21(24)22-12-15(2)3/h6-11,13-14H,2,5,12H2,1,3-4H3/b22-21-,23-13?
InChIKeyONDNAZIDOCCZKB-RYRILWMESA-N
MW413.57 g/mol
LogP5.04
Rot. Bonds8

About 3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23761943) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID23761943
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2cccs2)n1N=Cc1ccc(OCC)c(OC)c1
InChIInChI=1S/C21H23N3O2S2/c1-5-26-18-9-8-16(11-19(18)25-4)13-23-24-17(20-7-6-10-27-20)14-28-21(24)22-12-15(2)3/h6-11,13-14H,2,5,12H2,1,3-4H3/b22-21-,23-13?
InChIKeyONDNAZIDOCCZKB-RYRILWMESA-N
XLogP5.04
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.04
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

2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135676743
3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-methyl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23996342
2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135666205
4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23734737
2-methoxy-5-[[4-(4-methylphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23964685
2-methoxy-4-[[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135759290
tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate
CID 23910819
4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23935360
4-(2-methoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23739770
4-(1-benzofuran-2-yl)-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23912014
4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135739887
4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2434003

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23761943) is 3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2cccs2)n1N=Cc1ccc(OCC)c(OC)c1.
What is the InChIKey of 3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is ONDNAZIDOCCZKB-RYRILWMESA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-5-26-18-9-8-16(11-19(18)25-4)13-23-24-17(20-7-6-10-27-20)14-28-21(24)22-12-15(2)3/h6-11,13-14H,2,5,12H2,1,3-4H3/b22-21-,23-13?.
What are the key properties of 3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 413.57 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23761943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).