4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide

C18H15N3O3S — CID 4269270

IUPAC4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nc(=O)n(C(=O)c3ccccc3C)s2)cc1
InChIInChI=1S/C18H15N3O3S/c1-11-7-9-13(10-8-11)15(22)19-17-20-18(24)21(25-17)16(23)14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H,19,20,22,24)
InChIKeyXTMWYIYBAOIRAV-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.86
Rot. Bonds3

About 4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide

4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 4269270) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID4269270
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nc(=O)n(C(=O)c3ccccc3C)s2)cc1
InChIInChI=1S/C18H15N3O3S/c1-11-7-9-13(10-8-11)15(22)19-17-20-18(24)21(25-17)16(23)14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H,19,20,22,24)
InChIKeyXTMWYIYBAOIRAV-UHFFFAOYSA-N
XLogP2.86
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide (CID 4269270) is 4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide is Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)c3ccccc3C)s2)cc1.
What is the InChIKey of 4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is XTMWYIYBAOIRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11-7-9-13(10-8-11)15(22)19-17-20-18(24)21(25-17)16(23)14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H,19,20,22,24).
What are the key properties of 4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide?
4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 353.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2-methylbenzoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 4269270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).