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

C17H11N3O2S — CID 16727907

IUPAC5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccc(C(=O)c3ccccc3)cc2)s[nH]c1=O
InChIInChI=1S/C17H11N3O2S/c18-10-14-16(22)20-23-17(14)19-13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11/h1-9,19H,(H,20,22)
InChIKeyBNFAPNOLQVJZGG-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.28
Rot. Bonds4

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

5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 16727907) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID16727907
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccc(C(=O)c3ccccc3)cc2)s[nH]c1=O
InChIInChI=1S/C17H11N3O2S/c18-10-14-16(22)20-23-17(14)19-13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11/h1-9,19H,(H,20,22)
InChIKeyBNFAPNOLQVJZGG-UHFFFAOYSA-N
XLogP3.28
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile (CID 16727907) is 5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2ccc(C(=O)c3ccccc3)cc2)s[nH]c1=O.
What is the InChIKey of 5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is BNFAPNOLQVJZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c18-10-14-16(22)20-23-17(14)19-13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11/h1-9,19H,(H,20,22).
What are the key properties of 5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 321.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 16727907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).