4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

C22H19N3O2S2 — CID 135721919

IUPAC4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESCc1ccc(/N=c2\scc(-c3cccs3)n2N=Cc2ccc(O)cc2O)c(C)c1
InChIInChI=1S/C22H19N3O2S2/c1-14-5-8-18(15(2)10-14)24-22-25(19(13-29-22)21-4-3-9-28-21)23-12-16-6-7-17(26)11-20(16)27/h3-13,26-27H,1-2H3/b23-12?,24-22-
InChIKeySUFBNWJZCPVLDE-OMNREKDYSA-N
MW421.55 g/mol
LogP5.42
Rot. Bonds4

About 4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135721919) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
PubChem CID135721919
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESCc1ccc(/N=c2\scc(-c3cccs3)n2N=Cc2ccc(O)cc2O)c(C)c1
InChIInChI=1S/C22H19N3O2S2/c1-14-5-8-18(15(2)10-14)24-22-25(19(13-29-22)21-4-3-9-28-21)23-12-16-6-7-17(26)11-20(16)27/h3-13,26-27H,1-2H3/b23-12?,24-22-
InChIKeySUFBNWJZCPVLDE-OMNREKDYSA-N
XLogP5.42
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(2,5-dimethylphenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135847498
4-[(2-prop-2-enylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
CID 135721962
N-(2,4-dimethylphenyl)-3-(1-pyridin-3-ylethylideneamino)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23935653
N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 135600778
4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135666184
3-(1H-indol-3-ylmethylideneamino)-N-(3-methylphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 135799806
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
4-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135840428
4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135739971
3-[(4-methylphenyl)methylideneamino]-N-propan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23884154
4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135521591
6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135739864

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 135721919) is 4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is Cc1ccc(/N=c2\scc(-c3cccs3)n2N=Cc2ccc(O)cc2O)c(C)c1.
What is the InChIKey of 4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is SUFBNWJZCPVLDE-OMNREKDYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-14-5-8-18(15(2)10-14)24-22-25(19(13-29-22)21-4-3-9-28-21)23-12-16-6-7-17(26)11-20(16)27/h3-13,26-27H,1-2H3/b23-12?,24-22-.
What are the key properties of 4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 421.55 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135721919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).