4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol

C19H22N4O3S — CID 137289071

IUPAC4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol
SMILESO=Nc1cc(/C=N/n2c(C3CC3)cs/c2=N\C2CCCCC2)c(O)cc1O
InChIInChI=1S/C19H22N4O3S/c24-17-9-18(25)15(22-26)8-13(17)10-20-23-16(12-6-7-12)11-27-19(23)21-14-4-2-1-3-5-14/h8-12,14,24-25H,1-7H2/b20-10+,21-19-
InChIKeyYWKXNQGMMJKXOT-LELOSUNBSA-N
MW386.48 g/mol
LogP4.35
Rot. Bonds5

About 4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol

4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol (PubChem CID 137289071) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol
PubChem CID137289071
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol
SMILESO=Nc1cc(/C=N/n2c(C3CC3)cs/c2=N\C2CCCCC2)c(O)cc1O
InChIInChI=1S/C19H22N4O3S/c24-17-9-18(25)15(22-26)8-13(17)10-20-23-16(12-6-7-12)11-27-19(23)21-14-4-2-1-3-5-14/h8-12,14,24-25H,1-7H2/b20-10+,21-19-
InChIKeyYWKXNQGMMJKXOT-LELOSUNBSA-N
XLogP4.35
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol
CID 137289063
3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 137099001
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
4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135582260
6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814651
4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 137130023
4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
CID 135822869
N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23852538
2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol
CID 135666214
N-cyclohexyl-4-(2-fluorophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23932879
4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135713289

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol?
The IUPAC name of 4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol (CID 137289071) is 4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol?
The canonical SMILES for 4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol is O=Nc1cc(/C=N/n2c(C3CC3)cs/c2=N\C2CCCCC2)c(O)cc1O.
What is the InChIKey of 4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol?
The InChIKey is YWKXNQGMMJKXOT-LELOSUNBSA-N. The full InChI is InChI=1S/C19H22N4O3S/c24-17-9-18(25)15(22-26)8-13(17)10-20-23-16(12-6-7-12)11-27-19(23)21-14-4-2-1-3-5-14/h8-12,14,24-25H,1-7H2/b20-10+,21-19-.
What are the key properties of 4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol?
4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol has a molecular weight of 386.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-6-nitrosobenzene-1,3-diol is sourced from PubChem (CID 137289071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).