2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C14H15N3O2S3 — CID 7883543

IUPAC2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C(=O)CSc2nnc(SCC(N)=O)s2)c(C)c1
InChIInChI=1S/C14H15N3O2S3/c1-8-3-4-10(9(2)5-8)11(18)6-20-13-16-17-14(22-13)21-7-12(15)19/h3-5H,6-7H2,1-2H3,(H2,15,19)
InChIKeyKPZNOKHVBRGTCP-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.71
Rot. Bonds7

About 2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7883543) has the molecular formula C14H15N3O2S3 and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7883543
Molecular FormulaC14H15N3O2S3
Molecular Weight353.49 g/mol
Exact Mass353.03
IUPAC Name2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C(=O)CSc2nnc(SCC(N)=O)s2)c(C)c1
InChIInChI=1S/C14H15N3O2S3/c1-8-3-4-10(9(2)5-8)11(18)6-20-13-16-17-14(22-13)21-7-12(15)19/h3-5H,6-7H2,1-2H3,(H2,15,19)
InChIKeyKPZNOKHVBRGTCP-UHFFFAOYSA-N
XLogP2.71
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 2530739
N-[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 42805654
2-[[5-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 2469060
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2104348
2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 30399532
2-[[5-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399584
1-(2,4-dimethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanone
CID 61385062
1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone
CID 55225547
1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2081257
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 58800883
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanone
CID 853110
(2S)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7883460

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7883543) is 2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(C(=O)CSc2nnc(SCC(N)=O)s2)c(C)c1.
What is the InChIKey of 2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KPZNOKHVBRGTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S3/c1-8-3-4-10(9(2)5-8)11(18)6-20-13-16-17-14(22-13)21-7-12(15)19/h3-5H,6-7H2,1-2H3,(H2,15,19).
What are the key properties of 2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 353.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7883543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).