3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile

C24H18N4OS — CID 168576975

IUPAC3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(C=NNc3nc(-c4ccccc4)cs3)cc2)c1
InChIInChI=1S/C24H18N4OS/c25-14-19-5-4-6-20(13-19)16-29-22-11-9-18(10-12-22)15-26-28-24-27-23(17-30-24)21-7-2-1-3-8-21/h1-13,15,17H,16H2,(H,27,28)
InChIKeyFTPUHUDGSUFHIR-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.71
Rot. Bonds7

About 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile

3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 168576975) has the molecular formula C24H18N4OS and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID168576975
Molecular FormulaC24H18N4OS
Molecular Weight410.50 g/mol
Exact Mass410.12
IUPAC Name3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(C=NNc3nc(-c4ccccc4)cs3)cc2)c1
InChIInChI=1S/C24H18N4OS/c25-14-19-5-4-6-20(13-19)16-29-22-11-9-18(10-12-22)15-26-28-24-27-23(17-30-24)21-7-2-1-3-8-21/h1-13,15,17H,16H2,(H,27,28)
InChIKeyFTPUHUDGSUFHIR-UHFFFAOYSA-N
XLogP5.71
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 3136869
4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787862
2-[[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 168576992
N-[[4-[(2,5-difluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577246
N-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577109
4-(4-bromophenyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 124529739
4-phenyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168577559
N-[[4-(3-fluoropropoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577436
N-[(Z)-(4-pentoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42336780
N-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579506
N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579343
N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577275

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (CID 168576975) is 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2ccc(C=NNc3nc(-c4ccccc4)cs3)cc2)c1.
What is the InChIKey of 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is FTPUHUDGSUFHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4OS/c25-14-19-5-4-6-20(13-19)16-29-22-11-9-18(10-12-22)15-26-28-24-27-23(17-30-24)21-7-2-1-3-8-21/h1-13,15,17H,16H2,(H,27,28).
What are the key properties of 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 410.50 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 168576975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).