3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

C19H19N3O2S — CID 135692917

IUPAC3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESCc1cs/c(=N\CCc2ccccc2)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C19H19N3O2S/c1-14-13-25-19(20-11-10-15-6-3-2-4-7-15)22(14)21-12-16-8-5-9-17(23)18(16)24/h2-9,12-13,23-24H,10-11H2,1H3/b20-19-,21-12?
InChIKeyLFQQBEMOYMSYKT-RGEOQQOISA-N
MW353.45 g/mol
LogP3.29
Rot. Bonds5

About 3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135692917) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135692917
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESCc1cs/c(=N\CCc2ccccc2)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C19H19N3O2S/c1-14-13-25-19(20-11-10-15-6-3-2-4-7-15)22(14)21-12-16-8-5-9-17(23)18(16)24/h2-9,12-13,23-24H,10-11H2,1H3/b20-19-,21-12?
InChIKeyLFQQBEMOYMSYKT-RGEOQQOISA-N
XLogP3.29
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-[[4-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135824895
4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 2393563
3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135839067
3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135776272
3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135823380
3-[(2,3-dimethoxyphenyl)methylideneamino]-4-(furan-2-yl)-N-(2-phenylethyl)-1,3-thiazol-2-imine
CID 23910705
N-benzyl-4-methyl-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23736817
4-[(2-benzylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 23882028
6-[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135681242
4-bromo-2-[(4-methyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135845894
2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135759330
2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135556373

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135692917) is 3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is Cc1cs/c(=N\CCc2ccccc2)n1N=Cc1cccc(O)c1O.
What is the InChIKey of 3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is LFQQBEMOYMSYKT-RGEOQQOISA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-14-13-25-19(20-11-10-15-6-3-2-4-7-15)22(14)21-12-16-8-5-9-17(23)18(16)24/h2-9,12-13,23-24H,10-11H2,1H3/b20-19-,21-12?.
What are the key properties of 3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 353.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135692917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).