5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile

C11H6N4OS — CID 16727887

IUPAC5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1cccc(Nc2s[nH]c(=O)c2C#N)c1
InChIInChI=1S/C11H6N4OS/c12-5-7-2-1-3-8(4-7)14-11-9(6-13)10(16)15-17-11/h1-4,14H,(H,15,16)
InChIKeyQSLQCIVUWRESDS-UHFFFAOYSA-N
MW242.26 g/mol
LogP1.92
Rot. Bonds2

About 5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile

5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 16727887) has the molecular formula C11H6N4OS and a molecular weight of 242.26 g/mol. Its IUPAC name is 5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID16727887
Molecular FormulaC11H6N4OS
Molecular Weight242.26 g/mol
Exact Mass242.03
IUPAC Name5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1cccc(Nc2s[nH]c(=O)c2C#N)c1
InChIInChI=1S/C11H6N4OS/c12-5-7-2-1-3-8(4-7)14-11-9(6-13)10(16)15-17-11/h1-4,14H,(H,15,16)
InChIKeyQSLQCIVUWRESDS-UHFFFAOYSA-N
XLogP1.92
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile (CID 16727887) is 5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1cccc(Nc2s[nH]c(=O)c2C#N)c1.
What is the InChIKey of 5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is QSLQCIVUWRESDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4OS/c12-5-7-2-1-3-8(4-7)14-11-9(6-13)10(16)15-17-11/h1-4,14H,(H,15,16).
What are the key properties of 5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 242.26 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 16727887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).