3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile

C19H15N3OS — CID 10314778

IUPAC3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile
SMILESCCc1ccccc1C(=O)c1cnc(Nc2cccc(C#N)c2)s1
InChIInChI=1S/C19H15N3OS/c1-2-14-7-3-4-9-16(14)18(23)17-12-21-19(24-17)22-15-8-5-6-13(10-15)11-20/h3-10,12H,2H2,1H3,(H,21,22)
InChIKeyKHEMIBGWHZGRPJ-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.55
Rot. Bonds5

About 3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile

3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile (PubChem CID 10314778) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile
PubChem CID10314778
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile
SMILESCCc1ccccc1C(=O)c1cnc(Nc2cccc(C#N)c2)s1
InChIInChI=1S/C19H15N3OS/c1-2-14-7-3-4-9-16(14)18(23)17-12-21-19(24-17)22-15-8-5-6-13(10-15)11-20/h3-10,12H,2H2,1H3,(H,21,22)
InChIKeyKHEMIBGWHZGRPJ-UHFFFAOYSA-N
XLogP4.55
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile (CID 10314778) is 3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile is CCc1ccccc1C(=O)c1cnc(Nc2cccc(C#N)c2)s1.
What is the InChIKey of 3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile?
The InChIKey is KHEMIBGWHZGRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-2-14-7-3-4-9-16(14)18(23)17-12-21-19(24-17)22-15-8-5-6-13(10-15)11-20/h3-10,12H,2H2,1H3,(H,21,22).
What are the key properties of 3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile?
3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile has a molecular weight of 333.42 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 10314778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).