2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C18H19ClN4OS2 — CID 2082296

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN4OS2/c1-11-9-15(16(24)10-25-18-22-21-17(20)26-18)12(2)23(11)8-7-13-3-5-14(19)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21)
InChIKeyFRHIMHCZYFSUMF-UHFFFAOYSA-N
MW406.96 g/mol
LogP4.41
Rot. Bonds7

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2082296) has the molecular formula C18H19ClN4OS2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2082296
Molecular FormulaC18H19ClN4OS2
Molecular Weight406.96 g/mol
Exact Mass406.07
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN4OS2/c1-11-9-15(16(24)10-25-18-22-21-17(20)26-18)12(2)23(11)8-7-13-3-5-14(19)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21)
InChIKeyFRHIMHCZYFSUMF-UHFFFAOYSA-N
XLogP4.41
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8229332
1-[1-[2-(4-Chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2079471
2-[[5-(Benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2084585
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8633655
4-amino-2-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135490273
2-[[5-(Benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2080570
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2161188
1-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2501631
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4688298
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2081882
1-(1-Benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethan-1-one
CID 2460650
1-[1-[2-(4-Chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2080544

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 2082296) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is FRHIMHCZYFSUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS2/c1-11-9-15(16(24)10-25-18-22-21-17(20)26-18)12(2)23(11)8-7-13-3-5-14(19)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 406.96 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2082296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).