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

C23H25N3O2S — CID 135582260

IUPAC4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESCc1ccc(-c2cs/c(=N\C3CCCCC3)n2N=Cc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C23H25N3O2S/c1-16-7-10-18(11-8-16)20-15-29-23(25-19-5-3-2-4-6-19)26(20)24-14-17-9-12-21(27)22(28)13-17/h7-15,19,27-28H,2-6H2,1H3/b24-14?,25-23-
InChIKeyNHBRJTCIRUKGPF-RVMWZDJSSA-N
MW407.54 g/mol
LogP5.05
Rot. Bonds4

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

4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135582260) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135582260
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESCc1ccc(-c2cs/c(=N\C3CCCCC3)n2N=Cc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C23H25N3O2S/c1-16-7-10-18(11-8-16)20-15-29-23(25-19-5-3-2-4-6-19)26(20)24-14-17-9-12-21(27)22(28)13-17/h7-15,19,27-28H,2-6H2,1H3/b24-14?,25-23-
InChIKeyNHBRJTCIRUKGPF-RVMWZDJSSA-N
XLogP5.05
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid
CID 137166391
N-cyclohexyl-4-[4-(difluoromethoxy)phenyl]-3-[(3-methylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 4848240
4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
CID 135822869
2-[[2-cyclohexylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135840434
5-[2-cyclopropylimino-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
CID 9103840
2-methoxy-5-[[4-(4-methylphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23964685
3-[(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 137099001
2-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]-5-methylbenzene-1,4-diol
CID 137289063
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
6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814651
4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 5126572

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135582260) is 4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is Cc1ccc(-c2cs/c(=N\C3CCCCC3)n2N=Cc2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is NHBRJTCIRUKGPF-RVMWZDJSSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-7-10-18(11-8-16)20-15-29-23(25-19-5-3-2-4-6-19)26(20)24-14-17-9-12-21(27)22(28)13-17/h7-15,19,27-28H,2-6H2,1H3/b24-14?,25-23-.
What are the key properties of 4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 407.54 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135582260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).