4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

C20H17Cl2N3O3S — CID 135798839

IUPAC4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESC=C(C)C/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C20H17Cl2N3O3S/c1-11(2)8-23-20-25(24-9-12-3-6-17(26)19(28)18(12)27)16(10-29-20)14-7-13(21)4-5-15(14)22/h3-7,9-10,26-28H,1,8H2,2H3/b23-20-,24-9?
InChIKeyGARRNIVEWMLJMI-QLZSLHJKSA-N
MW450.35 g/mol
LogP5.00
Rot. Bonds5

About 4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135798839) has the molecular formula C20H17Cl2N3O3S and a molecular weight of 450.35 g/mol. Its IUPAC name is 4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135798839
Molecular FormulaC20H17Cl2N3O3S
Molecular Weight450.35 g/mol
Exact Mass449.04
IUPAC Name4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESC=C(C)C/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C20H17Cl2N3O3S/c1-11(2)8-23-20-25(24-9-12-3-6-17(26)19(28)18(12)27)16(10-29-20)14-7-13(21)4-5-15(14)22/h3-7,9-10,26-28H,1,8H2,2H3/b23-20-,24-9?
InChIKeyGARRNIVEWMLJMI-QLZSLHJKSA-N
XLogP5.00
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 55.00
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-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-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-(2,4-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135709953
4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
CID 23826759
4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135666184
4-(2,5-dichlorophenyl)-N-ethyl-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23906200
4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 23857230
4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135739887
4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135769185
4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23790499
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135841026
4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135693029
4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135521591
2-methoxy-4-[[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135759290

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135798839) is 4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is C=C(C)C/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=Cc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is GARRNIVEWMLJMI-QLZSLHJKSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S/c1-11(2)8-23-20-25(24-9-12-3-6-17(26)19(28)18(12)27)16(10-29-20)14-7-13(21)4-5-15(14)22/h3-7,9-10,26-28H,1,8H2,2H3/b23-20-,24-9?.
What are the key properties of 4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 450.35 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135798839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).