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

C20H21N3O4S — CID 135710039

IUPAC4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCOc1ccc(-c2cs/c(=N\C(C)C)n2N=Cc2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C20H21N3O4S/c1-12(2)22-20-23(21-10-14-6-9-17(24)19(26)18(14)25)16(11-28-20)13-4-7-15(27-3)8-5-13/h4-12,24-26H,1-3H3/b21-10?,22-20-
InChIKeyGJXPMQXCLCBPKF-PMOBQCELSA-N
MW399.47 g/mol
LogP3.53
Rot. Bonds5

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

4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135710039) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135710039
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCOc1ccc(-c2cs/c(=N\C(C)C)n2N=Cc2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C20H21N3O4S/c1-12(2)22-20-23(21-10-14-6-9-17(24)19(26)18(14)25)16(11-28-20)13-4-7-15(27-3)8-5-13/h4-12,24-26H,1-3H3/b21-10?,22-20-
InChIKeyGJXPMQXCLCBPKF-PMOBQCELSA-N
XLogP3.53
TPSA99.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.53
H-Bond Donors ≤ 53
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135591982
3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135776272
4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135709941
2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135838830
4-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23768998
2-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135837564
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135841026
4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 2456857
2-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135607258
4-(4-methoxyphenyl)-N-methyl-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23792353
2-bromo-6-methoxy-4-[(E)-[4-(4-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691252
3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23878396

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135710039) is 4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is COc1ccc(-c2cs/c(=N\C(C)C)n2N=Cc2ccc(O)c(O)c2O)cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is GJXPMQXCLCBPKF-PMOBQCELSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12(2)22-20-23(21-10-14-6-9-17(24)19(26)18(14)25)16(11-28-20)13-4-7-15(27-3)8-5-13/h4-12,24-26H,1-3H3/b21-10?,22-20-.
What are the key properties of 4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 399.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135710039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).