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

C21H19N3O2S3 — CID 2532303

IUPAC1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c(C)n1Cc1ccco1
InChIInChI=1S/C21H19N3O2S3/c1-14-11-18(15(2)23(14)12-17-9-6-10-26-17)19(25)13-28-20-22-24(21(27)29-20)16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3
InChIKeyMZEPDKBDMWFNHX-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.70
Rot. Bonds7

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

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2532303) has the molecular formula C21H19N3O2S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID2532303
Molecular FormulaC21H19N3O2S3
Molecular Weight441.60 g/mol
Exact Mass441.06
IUPAC Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c(C)n1Cc1ccco1
InChIInChI=1S/C21H19N3O2S3/c1-14-11-18(15(2)23(14)12-17-9-6-10-26-17)19(25)13-28-20-22-24(21(27)29-20)16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3
InChIKeyMZEPDKBDMWFNHX-UHFFFAOYSA-N
XLogP5.70
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 2532303) is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c(C)n1Cc1ccco1.
What is the InChIKey of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is MZEPDKBDMWFNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S3/c1-14-11-18(15(2)23(14)12-17-9-6-10-26-17)19(25)13-28-20-22-24(21(27)29-20)16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 441.60 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2532303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).