3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol

C20H27N3O2S — CID 137099001

IUPAC3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
SMILESCC(C)(C)c1cs/c(=N\C2CCCCC2)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C20H27N3O2S/c1-20(2,3)17-13-26-19(22-15-9-5-4-6-10-15)23(17)21-12-14-8-7-11-16(24)18(14)25/h7-8,11-13,15,24-25H,4-6,9-10H2,1-3H3/b21-12?,22-19-
InChIKeyHRSTVEJHVAMOQW-JLDBUNFQSA-N
MW373.52 g/mol
LogP4.37
Rot. Bonds3

About 3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol

3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol (PubChem CID 137099001) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
PubChem CID137099001
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
SMILESCC(C)(C)c1cs/c(=N\C2CCCCC2)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C20H27N3O2S/c1-20(2,3)17-13-26-19(22-15-9-5-4-6-10-15)23(17)21-12-14-8-7-11-16(24)18(14)25/h7-8,11-13,15,24-25H,4-6,9-10H2,1-3H3/b21-12?,22-19-
InChIKeyHRSTVEJHVAMOQW-JLDBUNFQSA-N
XLogP4.37
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.37
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-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 137130023
2-[[2-cyclohexylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135840434
bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 172971931
2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol
CID 137289063
4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135582260
4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol
CID 137289071
3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691194
5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid
CID 137166391
3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135776272
6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814651
3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135823380
2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol
CID 135666214

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol (CID 137099001) is 3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol is CC(C)(C)c1cs/c(=N\C2CCCCC2)n1N=Cc1cccc(O)c1O.
What is the InChIKey of 3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is HRSTVEJHVAMOQW-JLDBUNFQSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-20(2,3)17-13-26-19(22-15-9-5-4-6-10-15)23(17)21-12-14-8-7-11-16(24)18(14)25/h7-8,11-13,15,24-25H,4-6,9-10H2,1-3H3/b21-12?,22-19-.
What are the key properties of 3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 373.52 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 137099001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).