1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone

C13H14N2O3S3 — CID 1257362

IUPAC1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nc(SC)ns2)cc1OC
InChIInChI=1S/C13H14N2O3S3/c1-17-10-5-4-8(6-11(10)18-2)9(16)7-20-13-14-12(19-3)15-21-13/h4-6H,7H2,1-3H3
InChIKeyXRUWXGOLQQIUDS-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.25
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone

1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone (PubChem CID 1257362) has the molecular formula C13H14N2O3S3 and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
PubChem CID1257362
Molecular FormulaC13H14N2O3S3
Molecular Weight342.47 g/mol
Exact Mass342.02
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nc(SC)ns2)cc1OC
InChIInChI=1S/C13H14N2O3S3/c1-17-10-5-4-8(6-11(10)18-2)9(16)7-20-13-14-12(19-3)15-21-13/h4-6H,7H2,1-3H3
InChIKeyXRUWXGOLQQIUDS-UHFFFAOYSA-N
XLogP3.25
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone (CID 1257362) is 1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2nc(SC)ns2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
The InChIKey is XRUWXGOLQQIUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S3/c1-17-10-5-4-8(6-11(10)18-2)9(16)7-20-13-14-12(19-3)15-21-13/h4-6H,7H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone has a molecular weight of 342.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 1257362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).