2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol

C20H25N3O2S — CID 137289063

IUPAC2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol
SMILESCc1cc(O)c(/C=N/n2c(C3CC3)cs/c2=N\C2CCCCC2)cc1O
InChIInChI=1S/C20H25N3O2S/c1-13-9-19(25)15(10-18(13)24)11-21-23-17(14-7-8-14)12-26-20(23)22-16-5-3-2-4-6-16/h9-12,14,16,24-25H,2-8H2,1H3/b21-11+,22-20-
InChIKeyWCIXIBFZSHSSEC-GRWXYWTESA-N
MW371.51 g/mol
LogP4.26
Rot. Bonds4

About 2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol

2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol (PubChem CID 137289063) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol
PubChem CID137289063
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol
SMILESCc1cc(O)c(/C=N/n2c(C3CC3)cs/c2=N\C2CCCCC2)cc1O
InChIInChI=1S/C20H25N3O2S/c1-13-9-19(25)15(10-18(13)24)11-21-23-17(14-7-8-14)12-26-20(23)22-16-5-3-2-4-6-16/h9-12,14,16,24-25H,2-8H2,1H3/b21-11+,22-20-
InChIKeyWCIXIBFZSHSSEC-GRWXYWTESA-N
XLogP4.26
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol
CID 137289071
3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 137099001
4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135582260
5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid
CID 137166391
2-[[2-cyclohexylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135840434
6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814651
N-cyclohexyl-4-[4-(difluoromethoxy)phenyl]-3-[(3-methylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 4848240
4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 137130023
5-[2-cyclopropylimino-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
CID 9103840
2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol
CID 135666214
4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
CID 135822869
N-cyclohexyl-4-(2-fluorophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23932879

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol?
The IUPAC name of 2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol (CID 137289063) is 2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol.
What is the SMILES notation for 2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol?
The canonical SMILES for 2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol is Cc1cc(O)c(/C=N/n2c(C3CC3)cs/c2=N\C2CCCCC2)cc1O.
What is the InChIKey of 2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol?
The InChIKey is WCIXIBFZSHSSEC-GRWXYWTESA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-13-9-19(25)15(10-18(13)24)11-21-23-17(14-7-8-14)12-26-20(23)22-16-5-3-2-4-6-16/h9-12,14,16,24-25H,2-8H2,1H3/b21-11+,22-20-.
What are the key properties of 2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol?
2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol has a molecular weight of 371.51 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol is sourced from PubChem (CID 137289063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).