4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile

C16H13N3OS — CID 24738626

IUPAC4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCC1(C)C=CC(=O)N1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C16H13N3OS/c1-16(2)8-7-14(20)19(16)15-18-13(10-21-15)12-5-3-11(9-17)4-6-12/h3-8,10H,1-2H3
InChIKeyAQEMGUDFLVTOBA-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.36
Rot. Bonds2

About 4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile

4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 24738626) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID24738626
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCC1(C)C=CC(=O)N1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C16H13N3OS/c1-16(2)8-7-14(20)19(16)15-18-13(10-21-15)12-5-3-11(9-17)4-6-12/h3-8,10H,1-2H3
InChIKeyAQEMGUDFLVTOBA-UHFFFAOYSA-N
XLogP3.36
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile (CID 24738626) is 4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile is CC1(C)C=CC(=O)N1c1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is AQEMGUDFLVTOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-16(2)8-7-14(20)19(16)15-18-13(10-21-15)12-5-3-11(9-17)4-6-12/h3-8,10H,1-2H3.
What are the key properties of 4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 24738626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).