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

C20H16ClN3OS — CID 145326787

IUPAC4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(CCc2cccc(Cl)c2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H16ClN3OS/c1-14-19(13-25)23-20(26-14)24(18-7-5-16(12-22)6-8-18)10-9-15-3-2-4-17(21)11-15/h2-8,11,13H,9-10H2,1H3
InChIKeyYJLJOZWRFQHPPX-UHFFFAOYSA-N
MW381.89 g/mol
LogP5.17
Rot. Bonds6

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

4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 145326787) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID145326787
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC Name4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(CCc2cccc(Cl)c2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H16ClN3OS/c1-14-19(13-25)23-20(26-14)24(18-7-5-16(12-22)6-8-18)10-9-15-3-2-4-17(21)11-15/h2-8,11,13H,9-10H2,1H3
InChIKeyYJLJOZWRFQHPPX-UHFFFAOYSA-N
XLogP5.17
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile
CID 155028175
4-[3-cyclopentylpropyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027958
4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326583
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 155028017
4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028039
4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326829
4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027715
4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028031
4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine
CID 145326731
2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 155027928
5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235672
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile
CID 155028050

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (CID 145326787) is 4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is Cc1sc(N(CCc2cccc(Cl)c2)c2ccc(C#N)cc2)nc1C=O.
What is the InChIKey of 4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is YJLJOZWRFQHPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c1-14-19(13-25)23-20(26-14)24(18-7-5-16(12-22)6-8-18)10-9-15-3-2-4-17(21)11-15/h2-8,11,13H,9-10H2,1H3.
What are the key properties of 4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 381.89 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 145326787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).