4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

C21H23N3O4S — CID 135709941

IUPAC4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESCOc1ccc(-c2cs/c(=N\C(C)C)n2N=Cc2ccc(O)cc2O)c(OC)c1
InChIInChI=1S/C21H23N3O4S/c1-13(2)23-21-24(22-11-14-5-6-15(25)9-19(14)26)18(12-29-21)17-8-7-16(27-3)10-20(17)28-4/h5-13,25-26H,1-4H3/b22-11?,23-21-
InChIKeySCFSVFWZTSFGIB-YIPUAUJASA-N
MW413.50 g/mol
LogP3.84
Rot. Bonds6

About 4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135709941) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
PubChem CID135709941
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESCOc1ccc(-c2cs/c(=N\C(C)C)n2N=Cc2ccc(O)cc2O)c(OC)c1
InChIInChI=1S/C21H23N3O4S/c1-13(2)23-21-24(22-11-14-5-6-15(25)9-19(14)26)18(12-29-21)17-8-7-16(27-3)10-20(17)28-4/h5-13,25-26H,1-4H3/b22-11?,23-21-
InChIKeySCFSVFWZTSFGIB-YIPUAUJASA-N
XLogP3.84
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135693029
4-(2,4-dimethoxyphenyl)-3-(1H-indol-3-ylmethylideneamino)-N-propan-2-yl-1,3-thiazol-2-imine
CID 135593082
4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135813503
4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135778653
4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135710039
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135841026
4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol
CID 46698799
2-[[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135581145
2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135556508
6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135610280
4-(2,4-dimethoxyphenyl)-3-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23800240

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 135709941) is 4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is COc1ccc(-c2cs/c(=N\C(C)C)n2N=Cc2ccc(O)cc2O)c(OC)c1.
What is the InChIKey of 4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is SCFSVFWZTSFGIB-YIPUAUJASA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13(2)23-21-24(22-11-14-5-6-15(25)9-19(14)26)18(12-29-21)17-8-7-16(27-3)10-20(17)28-4/h5-13,25-26H,1-4H3/b22-11?,23-21-.
What are the key properties of 4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 413.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135709941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).