4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol

C21H21N3O4S — CID 135849485

IUPAC4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
SMILESCC/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C21H21N3O4S/c1-3-22-21-24(23-12-14-4-6-17(25)19(10-14)26-2)16(13-29-21)15-5-7-18-20(11-15)28-9-8-27-18/h4-7,10-13,25H,3,8-9H2,1-2H3/b22-21-,23-12+
InChIKeyVKKVHXGXZWMZJE-SLZNNVPFSA-N
MW411.48 g/mol
LogP3.50
Rot. Bonds5

About 4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol

4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol (PubChem CID 135849485) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
PubChem CID135849485
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
SMILESCC/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C21H21N3O4S/c1-3-22-21-24(23-12-14-4-6-17(25)19(10-14)26-2)16(13-29-21)15-5-7-18-20(11-15)28-9-8-27-18/h4-7,10-13,25H,3,8-9H2,1-2H3/b22-21-,23-12+
InChIKeyVKKVHXGXZWMZJE-SLZNNVPFSA-N
XLogP3.50
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 23931194
(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine
CID 6904272
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
CID 2401844
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine
CID 3927891
4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2364898
5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
CID 135775954
6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814328
6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23791464
2-methoxy-4-[[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135759290
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23824107
2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135600858
2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135666205

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol (CID 135849485) is 4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol is CC/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1ccc(O)c(OC)c1.
What is the InChIKey of 4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol?
The InChIKey is VKKVHXGXZWMZJE-SLZNNVPFSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-22-21-24(23-12-14-4-6-17(25)19(10-14)26-2)16(13-29-21)15-5-7-18-20(11-15)28-9-8-27-18/h4-7,10-13,25H,3,8-9H2,1-2H3/b22-21-,23-12+.
What are the key properties of 4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol?
4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol has a molecular weight of 411.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol is sourced from PubChem (CID 135849485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).