5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide

C21H22N4O5S — CID 135775954

IUPAC5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C21H22N4O5S/c1-4-23-21-25(24-10-12-7-17(29-2)19(27)18(8-12)30-3)15(11-31-21)13-5-6-16(26)14(9-13)20(22)28/h5-11,26-27H,4H2,1-3H3,(H2,22,28)/b23-21-,24-10+
InChIKeyRHMIKENPVOOUTQ-MRDJGTGFSA-N
MW442.50 g/mol
LogP2.55
Rot. Bonds7

About 5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide

5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide (PubChem CID 135775954) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
PubChem CID135775954
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C21H22N4O5S/c1-4-23-21-25(24-10-12-7-17(29-2)19(27)18(8-12)30-3)15(11-31-21)13-5-6-16(26)14(9-13)20(22)28/h5-11,26-27H,4H2,1-3H3,(H2,22,28)/b23-21-,24-10+
InChIKeyRHMIKENPVOOUTQ-MRDJGTGFSA-N
XLogP2.55
TPSA131.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
CID 6218804
2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135600858
4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 135849485
5-(3-ethyl-2-ethylimino-1,3-thiazol-4-yl)-2-hydroxybenzamide
CID 4848309
5-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 23931194
2-hydroxy-5-[2-(2-methoxyethylimino)-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-4-yl]benzamide
CID 29439387
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028
2-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135837564
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2365286
5-[3-[(Z)-(4-acetamidophenyl)methylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide
CID 6219421
2-bromo-6-methoxy-4-[(E)-[4-(4-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691252
2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135581145

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide (CID 135775954) is 5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide is CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The InChIKey is RHMIKENPVOOUTQ-MRDJGTGFSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-4-23-21-25(24-10-12-7-17(29-2)19(27)18(8-12)30-3)15(11-31-21)13-5-6-16(26)14(9-13)20(22)28/h5-11,26-27H,4H2,1-3H3,(H2,22,28)/b23-21-,24-10+.
What are the key properties of 5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide has a molecular weight of 442.50 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide is sourced from PubChem (CID 135775954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).