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

C19H19N3O2S — CID 135776272

IUPAC3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
SMILESCC(C)/N=c1\scc(-c2ccccc2)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C19H19N3O2S/c1-13(2)21-19-22(16(12-25-19)14-7-4-3-5-8-14)20-11-15-9-6-10-17(23)18(15)24/h3-13,23-24H,1-2H3/b20-11?,21-19-
InChIKeyOOWWEQAPNHRKAD-OKOFMKTPSA-N
MW353.45 g/mol
LogP3.82
Rot. Bonds4

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

3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol (PubChem CID 135776272) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
PubChem CID135776272
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
SMILESCC(C)/N=c1\scc(-c2ccccc2)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C19H19N3O2S/c1-13(2)21-19-22(16(12-25-19)14-7-4-3-5-8-14)20-11-15-9-6-10-17(23)18(15)24/h3-13,23-24H,1-2H3/b20-11?,21-19-
InChIKeyOOWWEQAPNHRKAD-OKOFMKTPSA-N
XLogP3.82
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.82
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

4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135591982
4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135710039
2-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135607258
3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691194
3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135839067
6-[3-[(2-hydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135573752
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-phenyl-N-propan-2-yl-1,3-thiazol-2-imine
CID 23850582
3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135823380
3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23878396
3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135692917
6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135610280
(Z)-N-ethyl-3-[(Z)-(2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7959639

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol (CID 135776272) is 3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol is CC(C)/N=c1\scc(-c2ccccc2)n1N=Cc1cccc(O)c1O.
What is the InChIKey of 3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is OOWWEQAPNHRKAD-OKOFMKTPSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-13(2)21-19-22(16(12-25-19)14-7-4-3-5-8-14)20-11-15-9-6-10-17(23)18(15)24/h3-13,23-24H,1-2H3/b20-11?,21-19-.
What are the key properties of 3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 353.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135776272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).