3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione

C14H15N3O2S2 — CID 3511764

IUPAC3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione
SMILESCC(=O)C(Sc1nnc(Nc2ccccc2C)s1)C(C)=O
InChIInChI=1S/C14H15N3O2S2/c1-8-6-4-5-7-11(8)15-13-16-17-14(21-13)20-12(9(2)18)10(3)19/h4-7,12H,1-3H3,(H,15,16)
InChIKeyJMADEQKSWNWKLF-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.23
Rot. Bonds6

About 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione

3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione (PubChem CID 3511764) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione
PubChem CID3511764
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione
SMILESCC(=O)C(Sc1nnc(Nc2ccccc2C)s1)C(C)=O
InChIInChI=1S/C14H15N3O2S2/c1-8-6-4-5-7-11(8)15-13-16-17-14(21-13)20-12(9(2)18)10(3)19/h4-7,12H,1-3H3,(H,15,16)
InChIKeyJMADEQKSWNWKLF-UHFFFAOYSA-N
XLogP3.23
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4814966
(2S)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2585742
3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2340804
(2S)-N-benzyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7376623
N-cyclopentyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3496244
(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 7399813
(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2534354
(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7753997
(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7376634
(2R)-N-(4-ethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7753940
N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 5009446
(2R)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 25336737

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione?
The IUPAC name of 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione (CID 3511764) is 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione?
The canonical SMILES for 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione is CC(=O)C(Sc1nnc(Nc2ccccc2C)s1)C(C)=O.
What is the InChIKey of 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione?
The InChIKey is JMADEQKSWNWKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-8-6-4-5-7-11(8)15-13-16-17-14(21-13)20-12(9(2)18)10(3)19/h4-7,12H,1-3H3,(H,15,16).
What are the key properties of 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione?
3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione has a molecular weight of 321.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione is sourced from PubChem (CID 3511764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).