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

C20H14N4OS2 — CID 155028039

IUPAC4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(Cc2nc3ccccc3s2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H14N4OS2/c1-13-17(12-25)23-20(26-13)24(15-8-6-14(10-21)7-9-15)11-19-22-16-4-2-3-5-18(16)27-19/h2-9,12H,11H2,1H3
InChIKeyHUYAFFTZXPEZSW-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.08
Rot. Bonds5

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

4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 155028039) has the molecular formula C20H14N4OS2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID155028039
Molecular FormulaC20H14N4OS2
Molecular Weight390.49 g/mol
Exact Mass390.06
IUPAC Name4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(Cc2nc3ccccc3s2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H14N4OS2/c1-13-17(12-25)23-20(26-13)24(15-8-6-14(10-21)7-9-15)11-19-22-16-4-2-3-5-18(16)27-19/h2-9,12H,11H2,1H3
InChIKeyHUYAFFTZXPEZSW-UHFFFAOYSA-N
XLogP5.08
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027715
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 155028017
4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326829
4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326787
4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine
CID 145326731
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028059
4-[3-cyclopentylpropyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027958
4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028031
4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326583
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201909
N-[2-[4-cyano-N-(pyridin-2-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide
CID 145326607
2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde
CID 155027707

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (CID 155028039) is 4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is Cc1sc(N(Cc2nc3ccccc3s2)c2ccc(C#N)cc2)nc1C=O.
What is the InChIKey of 4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is HUYAFFTZXPEZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS2/c1-13-17(12-25)23-20(26-13)24(15-8-6-14(10-21)7-9-15)11-19-22-16-4-2-3-5-18(16)27-19/h2-9,12H,11H2,1H3.
What are the key properties of 4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 390.49 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 155028039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).