1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone

C13H14N2O2S3 — CID 7557457

IUPAC1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(SC)s1
InChIInChI=1S/C13H14N2O2S3/c1-8(16)9-4-5-11(17-2)10(6-9)7-19-13-15-14-12(18-3)20-13/h4-6H,7H2,1-3H3
InChIKeyDUKUWAIQQBITTF-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.76
Rot. Bonds6

About 1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 7557457) has the molecular formula C13H14N2O2S3 and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID7557457
Molecular FormulaC13H14N2O2S3
Molecular Weight326.47 g/mol
Exact Mass326.02
IUPAC Name1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(SC)s1
InChIInChI=1S/C13H14N2O2S3/c1-8(16)9-4-5-11(17-2)10(6-9)7-19-13-15-14-12(18-3)20-13/h4-6H,7H2,1-3H3
InChIKeyDUKUWAIQQBITTF-UHFFFAOYSA-N
XLogP3.76
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone with MolForge

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Related Compounds

2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43024646
1-[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 55021251
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16557207
1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7854251
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 47061641
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
1-[3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 79127352
1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone
CID 2541228
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 47115897
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone (CID 7557457) is 1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(SC)s1.
What is the InChIKey of 1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is DUKUWAIQQBITTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S3/c1-8(16)9-4-5-11(17-2)10(6-9)7-19-13-15-14-12(18-3)20-13/h4-6H,7H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 326.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 7557457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).