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

C20H15F2N3OS — CID 155027715

IUPAC4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(Cc2ccccc2C(F)F)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H15F2N3OS/c1-13-18(12-26)24-20(27-13)25(16-8-6-14(10-23)7-9-16)11-15-4-2-3-5-17(15)19(21)22/h2-9,12,19H,11H2,1H3
InChIKeyBWIMJKMXZDEPOM-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.41
Rot. Bonds6

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

4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 155027715) has the molecular formula C20H15F2N3OS and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID155027715
Molecular FormulaC20H15F2N3OS
Molecular Weight383.42 g/mol
Exact Mass383.09
IUPAC Name4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(Cc2ccccc2C(F)F)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H15F2N3OS/c1-13-18(12-26)24-20(27-13)25(16-8-6-14(10-23)7-9-16)11-15-4-2-3-5-17(15)19(21)22/h2-9,12,19H,11H2,1H3
InChIKeyBWIMJKMXZDEPOM-UHFFFAOYSA-N
XLogP5.41
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.41
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-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (CID 155027715) is 4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is Cc1sc(N(Cc2ccccc2C(F)F)c2ccc(C#N)cc2)nc1C=O.
What is the InChIKey of 4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is BWIMJKMXZDEPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS/c1-13-18(12-26)24-20(27-13)25(16-8-6-14(10-23)7-9-16)11-15-4-2-3-5-17(15)19(21)22/h2-9,12,19H,11H2,1H3.
What are the key properties of 4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 383.42 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 155027715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).