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

C16H14BrN3OS2 — CID 40623176

IUPAC1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nncs2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C16H14BrN3OS2/c1-10-6-14(15(21)8-22-16-19-18-9-23-16)11(2)20(10)13-5-3-4-12(17)7-13/h3-7,9H,8H2,1-2H3
InChIKeyNLUCTXNTMDENDM-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.68
Rot. Bonds5

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

1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 40623176) has the molecular formula C16H14BrN3OS2 and a molecular weight of 408.35 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID40623176
Molecular FormulaC16H14BrN3OS2
Molecular Weight408.35 g/mol
Exact Mass406.98
IUPAC Name1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nncs2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C16H14BrN3OS2/c1-10-6-14(15(21)8-22-16-19-18-9-23-16)11(2)20(10)13-5-3-4-12(17)7-13/h3-7,9H,8H2,1-2H3
InChIKeyNLUCTXNTMDENDM-UHFFFAOYSA-N
XLogP4.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.68
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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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2532225
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 17444032
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 7681129
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3563699
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52708985
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27790135
2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589905
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3904300
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82135247
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 46661781

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 40623176) is 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2nncs2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is NLUCTXNTMDENDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS2/c1-10-6-14(15(21)8-22-16-19-18-9-23-16)11(2)20(10)13-5-3-4-12(17)7-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 408.35 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 40623176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).