2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone

C17H16N2OS — CID 13172673

IUPAC2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone
SMILESCC1(CC(=O)c2ccccc2)NN=C(c2ccccc2)S1
InChIInChI=1S/C17H16N2OS/c1-17(12-15(20)13-8-4-2-5-9-13)19-18-16(21-17)14-10-6-3-7-11-14/h2-11,19H,12H2,1H3
InChIKeyLACXSDDQRWNQSF-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.67
Rot. Bonds4

About 2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone

2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone (PubChem CID 13172673) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone
PubChem CID13172673
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone
SMILESCC1(CC(=O)c2ccccc2)NN=C(c2ccccc2)S1
InChIInChI=1S/C17H16N2OS/c1-17(12-15(20)13-8-4-2-5-9-13)19-18-16(21-17)14-10-6-3-7-11-14/h2-11,19H,12H2,1H3
InChIKeyLACXSDDQRWNQSF-UHFFFAOYSA-N
XLogP3.67
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one
CID 11616081
2-[(2R)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]-N-phenylacetamide
CID 7046744
2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole
CID 4084826
methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate
CID 15447243
ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate
CID 126091650
3-methyl-3-phenacyl-5-phenyl-2H-isoindol-1-one
CID 132607709
8-tert-butyl-2-phenyl-1-thia-3,4-diazaspiro[4.5]dec-2-ene
CID 4692618
1-phenyl(111C)propan-1-one
CID 11159350
methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate
CID 11436612
(2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 823854
(3S)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propan-1-one
CID 102595151
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone?
The IUPAC name of 2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone (CID 13172673) is 2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone is CC1(CC(=O)c2ccccc2)NN=C(c2ccccc2)S1.
What is the InChIKey of 2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone?
The InChIKey is LACXSDDQRWNQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-17(12-15(20)13-8-4-2-5-9-13)19-18-16(21-17)14-10-6-3-7-11-14/h2-11,19H,12H2,1H3.
What are the key properties of 2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone?
2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone has a molecular weight of 296.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone is sourced from PubChem (CID 13172673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).