2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol

C26H22N4O4S2 — CID 135505246

IUPAC2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol
SMILESCCOc1cc(/C=N/c2nc3cc4sc(/N=C/c5ccc(O)c(OCC)c5)nc4cc3s2)ccc1O
InChIInChI=1S/C26H22N4O4S2/c1-3-33-21-9-15(5-7-19(21)31)13-27-25-29-17-11-24-18(12-23(17)35-25)30-26(36-24)28-14-16-6-8-20(32)22(10-16)34-4-2/h5-14,31-32H,3-4H2,1-2H3/b27-13+,28-14+
InChIKeyZRHOLDGMPVFYAD-OCHFTUDZSA-N
MW518.62 g/mol
LogP6.62
Rot. Bonds8

About 2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol

2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol (PubChem CID 135505246) has the molecular formula C26H22N4O4S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol
PubChem CID135505246
Molecular FormulaC26H22N4O4S2
Molecular Weight518.62 g/mol
Exact Mass518.11
IUPAC Name2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol
SMILESCCOc1cc(/C=N/c2nc3cc4sc(/N=C/c5ccc(O)c(OCC)c5)nc4cc3s2)ccc1O
InChIInChI=1S/C26H22N4O4S2/c1-3-33-21-9-15(5-7-19(21)31)13-27-25-29-17-11-24-18(12-23(17)35-25)30-26(36-24)28-14-16-6-8-20(32)22(10-16)34-4-2/h5-14,31-32H,3-4H2,1-2H3/b27-13+,28-14+
InChIKeyZRHOLDGMPVFYAD-OCHFTUDZSA-N
XLogP6.62
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[(Z)-hydroxyiminomethyl]phenol
CID 135832909
4-[(3,5-dimethylphenyl)iminomethyl]-2-ethoxyphenol
CID 135722054
4-[(E)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 139030148
2-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenol
CID 135745745
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-naphthalen-2-ylmethanimine
CID 75609457
4-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135620435
4-[(E)-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 136928188
4-[(E)-(benzhydrylidenehydrazinylidene)methyl]-2-ethoxyphenol
CID 135675850
4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 136859038
ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135832386
ethyl 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726587
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol?
The IUPAC name of 2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol (CID 135505246) is 2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol?
The canonical SMILES for 2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol is CCOc1cc(/C=N/c2nc3cc4sc(/N=C/c5ccc(O)c(OCC)c5)nc4cc3s2)ccc1O.
What is the InChIKey of 2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol?
The InChIKey is ZRHOLDGMPVFYAD-OCHFTUDZSA-N. The full InChI is InChI=1S/C26H22N4O4S2/c1-3-33-21-9-15(5-7-19(21)31)13-27-25-29-17-11-24-18(12-23(17)35-25)30-26(36-24)28-14-16-6-8-20(32)22(10-16)34-4-2/h5-14,31-32H,3-4H2,1-2H3/b27-13+,28-14+.
What are the key properties of 2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol?
2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol has a molecular weight of 518.62 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol is sourced from PubChem (CID 135505246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).