2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol

C20H21N3O2S2 — CID 135676743

IUPAC2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=C(C)C/N=c1\scc(-c2cccs2)n1N=Cc1ccc(O)c(OCC)c1
InChIInChI=1S/C20H21N3O2S2/c1-4-25-18-10-15(7-8-17(18)24)12-22-23-16(19-6-5-9-26-19)13-27-20(23)21-11-14(2)3/h5-10,12-13,24H,2,4,11H2,1,3H3/b21-20-,22-12?
InChIKeyWCRRBFYSPJWZDI-SZEDNGLESA-N
MW399.54 g/mol
LogP4.74
Rot. Bonds7

About 2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol

2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135676743) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135676743
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=C(C)C/N=c1\scc(-c2cccs2)n1N=Cc1ccc(O)c(OCC)c1
InChIInChI=1S/C20H21N3O2S2/c1-4-25-18-10-15(7-8-17(18)24)12-22-23-16(19-6-5-9-26-19)13-27-20(23)21-11-14(2)3/h5-10,12-13,24H,2,4,11H2,1,3H3/b21-20-,22-12?
InChIKeyWCRRBFYSPJWZDI-SZEDNGLESA-N
XLogP4.74
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23761943
2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135666205
2-methoxy-4-[[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135759290
3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-methyl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23996342
2-ethoxy-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135618841
4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135739887
2-methoxy-5-[[4-(4-methylphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23964685
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
CID 135614073
4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23734737
4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135521591
4-(2-methoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23739770
4-[[4-(2,4-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135709953

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135676743) is 2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol is C=C(C)C/N=c1\scc(-c2cccs2)n1N=Cc1ccc(O)c(OCC)c1.
What is the InChIKey of 2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is WCRRBFYSPJWZDI-SZEDNGLESA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-4-25-18-10-15(7-8-17(18)24)12-22-23-16(19-6-5-9-26-19)13-27-20(23)21-11-14(2)3/h5-10,12-13,24H,2,4,11H2,1,3H3/b21-20-,22-12?.
What are the key properties of 2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol?
2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 399.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135676743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).