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

C20H21N3O3S — CID 135591982

IUPAC4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCc1ccc(-c2cs/c(=N\C(C)C)n2N=Cc2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C20H21N3O3S/c1-12(2)22-20-23(16(11-27-20)14-6-4-13(3)5-7-14)21-10-15-8-9-17(24)19(26)18(15)25/h4-12,24-26H,1-3H3/b21-10?,22-20-
InChIKeyFGSVAVLQNKJVBZ-PMOBQCELSA-N
MW383.47 g/mol
LogP3.83
Rot. Bonds4

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

4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135591982) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135591982
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCc1ccc(-c2cs/c(=N\C(C)C)n2N=Cc2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C20H21N3O3S/c1-12(2)22-20-23(16(11-27-20)14-6-4-13(3)5-7-14)21-10-15-8-9-17(24)19(26)18(15)25/h4-12,24-26H,1-3H3/b21-10?,22-20-
InChIKeyFGSVAVLQNKJVBZ-PMOBQCELSA-N
XLogP3.83
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135710039
3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135776272
2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135838830
3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135839067
4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 2393563
4-bromo-2-[(4-methyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135845894
3-[(4-methylphenyl)methylideneamino]-N-propan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23884154
2-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135607258
4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 2456857
4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135713289
6-[2-(2,4-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135847417
6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135610280

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135591982) is 4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is Cc1ccc(-c2cs/c(=N\C(C)C)n2N=Cc2ccc(O)c(O)c2O)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is FGSVAVLQNKJVBZ-PMOBQCELSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12(2)22-20-23(16(11-27-20)14-6-4-13(3)5-7-14)21-10-15-8-9-17(24)19(26)18(15)25/h4-12,24-26H,1-3H3/b21-10?,22-20-.
What are the key properties of 4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 383.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135591982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).