4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile

C21H18ClN3OS — CID 155028175

IUPAC4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile
SMILESCc1sc(N(CCc2ccc(C#N)cc2)Cc2ccc(Cl)cc2)nc1C=O
InChIInChI=1S/C21H18ClN3OS/c1-15-20(14-26)24-21(27-15)25(13-18-6-8-19(22)9-7-18)11-10-16-2-4-17(12-23)5-3-16/h2-9,14H,10-11,13H2,1H3
InChIKeyIMVMDOWRQVTJSV-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.04
Rot. Bonds7

About 4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile

4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile (PubChem CID 155028175) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile
PubChem CID155028175
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile
SMILESCc1sc(N(CCc2ccc(C#N)cc2)Cc2ccc(Cl)cc2)nc1C=O
InChIInChI=1S/C21H18ClN3OS/c1-15-20(14-26)24-21(27-15)25(13-18-6-8-19(22)9-7-18)11-10-16-2-4-17(12-23)5-3-16/h2-9,14H,10-11,13H2,1H3
InChIKeyIMVMDOWRQVTJSV-UHFFFAOYSA-N
XLogP5.04
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile (CID 155028175) is 4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile is Cc1sc(N(CCc2ccc(C#N)cc2)Cc2ccc(Cl)cc2)nc1C=O.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile?
The InChIKey is IMVMDOWRQVTJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-15-20(14-26)24-21(27-15)25(13-18-6-8-19(22)9-7-18)11-10-16-2-4-17(12-23)5-3-16/h2-9,14H,10-11,13H2,1H3.
What are the key properties of 4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile?
4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile has a molecular weight of 395.92 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 155028175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).