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

C11H9N3OS — CID 16727869

IUPAC5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cccc(Nc2s[nH]c(=O)c2C#N)c1
InChIInChI=1S/C11H9N3OS/c1-7-3-2-4-8(5-7)13-11-9(6-12)10(15)14-16-11/h2-5,13H,1H3,(H,14,15)
InChIKeyFSBMVYLVOOCGAK-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.36
Rot. Bonds2

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

5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 16727869) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID16727869
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cccc(Nc2s[nH]c(=O)c2C#N)c1
InChIInChI=1S/C11H9N3OS/c1-7-3-2-4-8(5-7)13-11-9(6-12)10(15)14-16-11/h2-5,13H,1H3,(H,14,15)
InChIKeyFSBMVYLVOOCGAK-UHFFFAOYSA-N
XLogP2.36
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile (CID 16727869) is 5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile is Cc1cccc(Nc2s[nH]c(=O)c2C#N)c1.
What is the InChIKey of 5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is FSBMVYLVOOCGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c1-7-3-2-4-8(5-7)13-11-9(6-12)10(15)14-16-11/h2-5,13H,1H3,(H,14,15).
What are the key properties of 5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 231.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 16727869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).