1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

C15H15N3O2S2 — CID 2532036

IUPAC1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nncs2)c(C)n1Cc1ccco1
InChIInChI=1S/C15H15N3O2S2/c1-10-6-13(14(19)8-21-15-17-16-9-22-15)11(2)18(10)7-12-4-3-5-20-12/h3-6,9H,7-8H2,1-2H3
InChIKeyOLJZTSOZSSBTDX-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.57
Rot. Bonds6

About 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 2532036) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID2532036
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nncs2)c(C)n1Cc1ccco1
InChIInChI=1S/C15H15N3O2S2/c1-10-6-13(14(19)8-21-15-17-16-9-22-15)11(2)18(10)7-12-4-3-5-20-12/h3-6,9H,7-8H2,1-2H3
InChIKeyOLJZTSOZSSBTDX-UHFFFAOYSA-N
XLogP3.57
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 2532036) is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2nncs2)c(C)n1Cc1ccco1.
What is the InChIKey of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is OLJZTSOZSSBTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-10-6-13(14(19)8-21-15-17-16-9-22-15)11(2)18(10)7-12-4-3-5-20-12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 333.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 2532036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).