4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol

C25H25ClN4O3S — CID 135575417

IUPAC4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol
SMILESC=CC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H25ClN4O3S/c1-2-12-27-25-29(28-15-20-13-21(26)14-22(24(20)31)30(32)33)23(16-34-25)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h2,8-11,13-17,31H,1,3-7,12H2/b27-25-,28-15?
InChIKeyTXZPYHATMDENPS-RHNMIWPKSA-N
MW497.02 g/mol
LogP6.50
Rot. Bonds7

About 4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol

4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol (PubChem CID 135575417) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is 4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol
PubChem CID135575417
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC Name4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol
SMILESC=CC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H25ClN4O3S/c1-2-12-27-25-29(28-15-20-13-21(26)14-22(24(20)31)30(32)33)23(16-34-25)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h2,8-11,13-17,31H,1,3-7,12H2/b27-25-,28-15?
InChIKeyTXZPYHATMDENPS-RHNMIWPKSA-N
XLogP6.50
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135713289
4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135841010
4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23905103
4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23911814
4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 2456857
3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135839067
2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
CID 6218688
4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 135575999
N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23852538
4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135813515
4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 23963868
2-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]isoindole-1,3-dione
CID 135757360

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol (CID 135575417) is 4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol is C=CC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol?
The InChIKey is TXZPYHATMDENPS-RHNMIWPKSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-2-12-27-25-29(28-15-20-13-21(26)14-22(24(20)31)30(32)33)23(16-34-25)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h2,8-11,13-17,31H,1,3-7,12H2/b27-25-,28-15?.
What are the key properties of 4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol?
4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol has a molecular weight of 497.02 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135575417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).