4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

C24H18F3N3O3S — CID 135691158

IUPAC4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESCOc1ccc(-c2cs/c(=N\c3ccccc3C(F)(F)F)n2/N=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C24H18F3N3O3S/c1-33-17-9-7-16(8-10-17)20-14-34-23(29-19-5-3-2-4-18(19)24(25,26)27)30(20)28-13-15-6-11-21(31)22(32)12-15/h2-14,31-32H,1H3/b28-13+,29-23-
InChIKeyOEPFBEATSJEEGE-QDDJODNZSA-N
MW485.49 g/mol
LogP5.77
Rot. Bonds5

About 4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135691158) has the molecular formula C24H18F3N3O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is 4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135691158
Molecular FormulaC24H18F3N3O3S
Molecular Weight485.49 g/mol
Exact Mass485.10
IUPAC Name4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESCOc1ccc(-c2cs/c(=N\c3ccccc3C(F)(F)F)n2/N=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C24H18F3N3O3S/c1-33-17-9-7-16(8-10-17)20-14-34-23(29-19-5-3-2-4-18(19)24(25,26)27)30(20)28-13-15-6-11-21(31)22(32)12-15/h2-14,31-32H,1H3/b28-13+,29-23-
InChIKeyOEPFBEATSJEEGE-QDDJODNZSA-N
XLogP5.77
TPSA79.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol 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-[(E)-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 136272886
(2Z,NE)-N-benzylidene-4-(3,4-dimethoxyphenyl)-2-(phenylimino)thiazol-3(2H)-amine
CID 6882342
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691133
3-[[4-[4-(Difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 3612726
(Z)-3-[(Z)-benzylideneamino]-4-(3,4-dimethoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 5599817
4-[[4-[4-(Difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2361955
4-[[4-[4-(Difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2390235
4-[[4-[4-(Difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol
CID 2393656
4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine
CID 2457989
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6906049
(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine
CID 6906093
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 9661072

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135691158) is 4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is COc1ccc(-c2cs/c(=N\c3ccccc3C(F)(F)F)n2/N=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is OEPFBEATSJEEGE-QDDJODNZSA-N. The full InChI is InChI=1S/C24H18F3N3O3S/c1-33-17-9-7-16(8-10-17)20-14-34-23(29-19-5-3-2-4-18(19)24(25,26)27)30(20)28-13-15-6-11-21(31)22(32)12-15/h2-14,31-32H,1H3/b28-13+,29-23-.
What are the key properties of 4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 485.49 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135691158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).