1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

C17H17N3OS2 — CID 2532010

IUPAC1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1
InChIInChI=1S/C17H17N3OS2/c1-11-4-6-14(7-5-11)20-12(2)8-15(13(20)3)16(21)9-22-17-19-18-10-23-17/h4-8,10H,9H2,1-3H3
InChIKeyLCGMLPPGXVKXSO-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.23
Rot. Bonds5

About 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 2532010) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID2532010
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1
InChIInChI=1S/C17H17N3OS2/c1-11-4-6-14(7-5-11)20-12(2)8-15(13(20)3)16(21)9-22-17-19-18-10-23-17/h4-8,10H,9H2,1-3H3
InChIKeyLCGMLPPGXVKXSO-UHFFFAOYSA-N
XLogP4.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 2532010) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is Cc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is LCGMLPPGXVKXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-11-4-6-14(7-5-11)20-12(2)8-15(13(20)3)16(21)9-22-17-19-18-10-23-17/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 343.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 2532010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).