4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

C17H21N3O3S — CID 135691163

IUPAC4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESCc1cs/c(=N\C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H21N3O3S/c1-11-10-24-17(19-13-5-3-2-4-6-13)20(11)18-9-12-7-8-14(21)16(23)15(12)22/h7-10,13,21-23H,2-6H2,1H3/b18-9+,19-17-
InChIKeyRGGFUBMUOVFZEF-LDRVEFRDSA-N
MW347.44 g/mol
LogP3.09
Rot. Bonds3

About 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 135691163) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID135691163
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESCc1cs/c(=N\C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H21N3O3S/c1-11-10-24-17(19-13-5-3-2-4-6-13)20(11)18-9-12-7-8-14(21)16(23)15(12)22/h7-10,13,21-23H,2-6H2,1H3/b18-9+,19-17-
InChIKeyRGGFUBMUOVFZEF-LDRVEFRDSA-N
XLogP3.09
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.09
H-Bond Donors ≤ 53
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (CID 135691163) is 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is RGGFUBMUOVFZEF-LDRVEFRDSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-10-24-17(19-13-5-3-2-4-6-13)20(11)18-9-12-7-8-14(21)16(23)15(12)22/h7-10,13,21-23H,2-6H2,1H3/b18-9+,19-17-.
What are the key properties of 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 347.44 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135691163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).