4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol

C19H17N3O2S — CID 135691065

IUPAC4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
SMILESC=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C19H17N3O2S/c1-2-10-20-19-22(17(13-25-19)14-6-4-3-5-7-14)21-12-15-8-9-16(23)11-18(15)24/h2-9,11-13,23-24H,1,10H2/b20-19-,21-12+
InChIKeyCWBHTUUEOFBDPK-AMOJMVCLSA-N
MW351.43 g/mol
LogP3.60
Rot. Bonds5

About 4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol

4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol (PubChem CID 135691065) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
PubChem CID135691065
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
SMILESC=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C19H17N3O2S/c1-2-10-20-19-22(17(13-25-19)14-6-4-3-5-7-14)21-12-15-8-9-16(23)11-18(15)24/h2-9,11-13,23-24H,1,10H2/b20-19-,21-12+
InChIKeyCWBHTUUEOFBDPK-AMOJMVCLSA-N
XLogP3.60
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135510264
5-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229638
(4E)-3-hydroxy-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135415484
4-((E)-(((E)-2-(Cyclohexylimino)-4-methylthiazol-3(2h)-yl)imino)methyl)benzene-1,2,3-triol
CID 135691163
4-[(E)-(4-cyclopropyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136272896
4-[(E)-(4-cyclopropyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;hydrobromide
CID 136272895
4-[(E)-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;hydrochloride
CID 136272899
5-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,4-triol
CID 136229593
4-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229610
5-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,4-triol
CID 136229613
5-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229615
4-[(E)-(2-cyclohexylimino-4,5-dimethyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229618

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol (CID 135691065) is 4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol is C=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol?
The InChIKey is CWBHTUUEOFBDPK-AMOJMVCLSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-2-10-20-19-22(17(13-25-19)14-6-4-3-5-7-14)21-12-15-8-9-16(23)11-18(15)24/h2-9,11-13,23-24H,1,10H2/b20-19-,21-12+.
What are the key properties of 4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol?
4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol has a molecular weight of 351.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135691065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).