6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one

C21H20N2O5S2 — CID 135772507

IUPAC6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one
SMILESCCOc1cc(C=Nn2c(=O)cc(-c3ccc(O)c(OCC)c3)sc2=S)ccc1O
InChIInChI=1S/C21H20N2O5S2/c1-3-27-17-9-13(5-7-15(17)24)12-22-23-20(26)11-19(30-21(23)29)14-6-8-16(25)18(10-14)28-4-2/h5-12,24-25H,3-4H2,1-2H3
InChIKeyGAVDWPQZRHNCIK-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.40
Rot. Bonds7

About 6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one

6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one (PubChem CID 135772507) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one.

Molecular Properties

Compound Name6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one
PubChem CID135772507
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one
SMILESCCOc1cc(C=Nn2c(=O)cc(-c3ccc(O)c(OCC)c3)sc2=S)ccc1O
InChIInChI=1S/C21H20N2O5S2/c1-3-27-17-9-13(5-7-15(17)24)12-22-23-20(26)11-19(30-21(23)29)14-6-8-16(25)18(10-14)28-4-2/h5-12,24-25H,3-4H2,1-2H3
InChIKeyGAVDWPQZRHNCIK-UHFFFAOYSA-N
XLogP4.40
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'thio_ester_C(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 135739802
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135601190
(1R,2S,6S,7R)-4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829045
2-ethoxy-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135618841
2-ethoxy-4-[(Z)-hydroxyiminomethyl]phenol
CID 135832909
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557592
(1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137030326
4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1399897
(5S)-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 135852539
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 6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one?
The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one (CID 135772507) is 6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one.
What is the SMILES notation for 6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one?
The canonical SMILES for 6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one is CCOc1cc(C=Nn2c(=O)cc(-c3ccc(O)c(OCC)c3)sc2=S)ccc1O.
What is the InChIKey of 6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one?
The InChIKey is GAVDWPQZRHNCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-3-27-17-9-13(5-7-15(17)24)12-22-23-20(26)11-19(30-21(23)29)14-6-8-16(25)18(10-14)28-4-2/h5-12,24-25H,3-4H2,1-2H3.
What are the key properties of 6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one?
6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one has a molecular weight of 444.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one is sourced from PubChem (CID 135772507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).