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

C18H20N2OS2 — CID 110656737

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSC3=NCCS3)c2C)cc1
InChIInChI=1S/C18H20N2OS2/c1-12-4-6-15(7-5-12)20-13(2)10-16(14(20)3)17(21)11-23-18-19-8-9-22-18/h4-7,10H,8-9,11H2,1-3H3
InChIKeyJCDNGUKRUUNYAF-UHFFFAOYSA-N
MW344.51 g/mol
LogP4.42
Rot. Bonds4

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

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone (PubChem CID 110656737) has the molecular formula C18H20N2OS2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
PubChem CID110656737
Molecular FormulaC18H20N2OS2
Molecular Weight344.51 g/mol
Exact Mass344.10
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSC3=NCCS3)c2C)cc1
InChIInChI=1S/C18H20N2OS2/c1-12-4-6-15(7-5-12)20-13(2)10-16(14(20)3)17(21)11-23-18-19-8-9-22-18/h4-7,10H,8-9,11H2,1-3H3
InChIKeyJCDNGUKRUUNYAF-UHFFFAOYSA-N
XLogP4.42
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 1183992
2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4223293
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 46676408
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 5097923
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7634019
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4036289
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 3636408
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4553879
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 27727149

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone (CID 110656737) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)CSC3=NCCS3)c2C)cc1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is JCDNGUKRUUNYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS2/c1-12-4-6-15(7-5-12)20-13(2)10-16(14(20)3)17(21)11-23-18-19-8-9-22-18/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 344.51 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 110656737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).