4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol

C25H24ClN3OS — CID 141489832

IUPAC4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol
SMILESCC1(C)C2CC(=Cc3ccc(Cl)cc3)C(=NNc3nc(-c4ccc(O)cc4)cs3)C1C2
InChIInChI=1S/C25H24ClN3OS/c1-25(2)18-12-17(11-15-3-7-19(26)8-4-15)23(21(25)13-18)28-29-24-27-22(14-31-24)16-5-9-20(30)10-6-16/h3-11,14,18,21,30H,12-13H2,1-2H3,(H,27,29)
InChIKeyZQDPFYPSPPORFW-UHFFFAOYSA-N
MW450.01 g/mol
LogP7.09
Rot. Bonds4

About 4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol

4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol (PubChem CID 141489832) has the molecular formula C25H24ClN3OS and a molecular weight of 450.01 g/mol. Its IUPAC name is 4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol
PubChem CID141489832
Molecular FormulaC25H24ClN3OS
Molecular Weight450.01 g/mol
Exact Mass449.13
IUPAC Name4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol
SMILESCC1(C)C2CC(=Cc3ccc(Cl)cc3)C(=NNc3nc(-c4ccc(O)cc4)cs3)C1C2
InChIInChI=1S/C25H24ClN3OS/c1-25(2)18-12-17(11-15-3-7-19(26)8-4-15)23(21(25)13-18)28-29-24-27-22(14-31-24)16-5-9-20(30)10-6-16/h3-11,14,18,21,30H,12-13H2,1-2H3,(H,27,29)
InChIKeyZQDPFYPSPPORFW-UHFFFAOYSA-N
XLogP7.09
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.01
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
CID 7431086
4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine
CID 155524455
4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine
CID 52949315
4-(4-chlorophenyl)-N-[(Z)-(3-methylcyclohexylidene)amino]-1,3-thiazol-2-amine
CID 25193525
4-(4-chlorophenyl)-N-[(Z)-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
CID 7344988
4-(4-chlorophenyl)-N-[(Z)-[(1S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
CID 23376404
4-(4-chlorophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
CID 17163601
4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 135608314
4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 135714039
4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 4873244
4-(4-chlorophenyl)-N-[(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 5230372
4-[(Z)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135754061

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol (CID 141489832) is 4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol is CC1(C)C2CC(=Cc3ccc(Cl)cc3)C(=NNc3nc(-c4ccc(O)cc4)cs3)C1C2.
What is the InChIKey of 4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol?
The InChIKey is ZQDPFYPSPPORFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3OS/c1-25(2)18-12-17(11-15-3-7-19(26)8-4-15)23(21(25)13-18)28-29-24-27-22(14-31-24)16-5-9-20(30)10-6-16/h3-11,14,18,21,30H,12-13H2,1-2H3,(H,27,29).
What are the key properties of 4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol?
4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol has a molecular weight of 450.01 g/mol, XLogP of 7.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-[(4-chlorophenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 141489832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).