4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile

C16H10ClN3S — CID 46880245

IUPAC4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C16H10ClN3S/c17-13-5-3-12(4-6-13)15-10-21-16(20-15)19-14-7-1-11(9-18)2-8-14/h1-8,10H,(H,19,20)
InChIKeyXHIKPDXEAYPBOD-UHFFFAOYSA-N
MW311.80 g/mol
LogP5.08
Rot. Bonds3

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

4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile (PubChem CID 46880245) has the molecular formula C16H10ClN3S and a molecular weight of 311.80 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile
PubChem CID46880245
Molecular FormulaC16H10ClN3S
Molecular Weight311.80 g/mol
Exact Mass311.03
IUPAC Name4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C16H10ClN3S/c17-13-5-3-12(4-6-13)15-10-21-16(20-15)19-14-7-1-11(9-18)2-8-14/h1-8,10H,(H,19,20)
InChIKeyXHIKPDXEAYPBOD-UHFFFAOYSA-N
XLogP5.08
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.80
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile (CID 46880245) is 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile?
The InChIKey is XHIKPDXEAYPBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S/c17-13-5-3-12(4-6-13)15-10-21-16(20-15)19-14-7-1-11(9-18)2-8-14/h1-8,10H,(H,19,20).
What are the key properties of 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile?
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile has a molecular weight of 311.80 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 46880245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).