4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

C17H17N3O3S2 — CID 135521622

IUPAC4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESCC(C)/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3/b18-8+,19-17-
InChIKeyMWXYMRFSDRIXRJ-SUAYMTCYSA-N
MW375.48 g/mol
LogP3.59
Rot. Bonds4

About 4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 135521622) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID135521622
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESCC(C)/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3/b18-8+,19-17-
InChIKeyMWXYMRFSDRIXRJ-SUAYMTCYSA-N
XLogP3.59
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': '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

(4E)-4-[[[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135510264
2-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135401264
(4E)-2,3-dihydroxy-4-[[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135521588
(4E)-2,3-dihydroxy-4-[[[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135521591
4-((E)-(((E)-2-(Cyclohexylimino)-4-methylthiazol-3(2h)-yl)imino)methyl)benzene-1,2,3-triol
CID 135691163
4-[(E)-(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229606
4-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229610
4-[(E)-[2-cyclohexylimino-4-(2,2-dimethylpropyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 136229621
4-[(E)-(2-cyclohexylimino-4-ethyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229623
4-[(E)-(2-cyclopentylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229625
4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136621685
4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135684468

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (CID 135521622) is 4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is CC(C)/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is MWXYMRFSDRIXRJ-SUAYMTCYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3/b18-8+,19-17-.
What are the key properties of 4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 375.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135521622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).