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

C17H18N4OS2 — CID 47046507

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone
SMILESCc1ccccc1-n1c(C)cc(C(=O)CSc2nnc(N)s2)c1C
InChIInChI=1S/C17H18N4OS2/c1-10-6-4-5-7-14(10)21-11(2)8-13(12(21)3)15(22)9-23-17-20-19-16(18)24-17/h4-8H,9H2,1-3H3,(H2,18,19)
InChIKeyAXSOCFAUPCPSAW-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.81
Rot. Bonds5

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone (PubChem CID 47046507) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone
PubChem CID47046507
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone
SMILESCc1ccccc1-n1c(C)cc(C(=O)CSc2nnc(N)s2)c1C
InChIInChI=1S/C17H18N4OS2/c1-10-6-4-5-7-14(10)21-11(2)8-13(12(21)3)15(22)9-23-17-20-19-16(18)24-17/h4-8H,9H2,1-3H3,(H2,18,19)
InChIKeyAXSOCFAUPCPSAW-UHFFFAOYSA-N
XLogP3.81
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 2458488
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 17444032
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone
CID 47046552
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 593277
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone
CID 8632894
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-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355380
1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27789058
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2648055
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30474514
methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 94788727
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7820285

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone (CID 47046507) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone is Cc1ccccc1-n1c(C)cc(C(=O)CSc2nnc(N)s2)c1C.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is AXSOCFAUPCPSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-10-6-4-5-7-14(10)21-11(2)8-13(12(21)3)15(22)9-23-17-20-19-16(18)24-17/h4-8H,9H2,1-3H3,(H2,18,19).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 358.49 g/mol, XLogP of 3.81, 5 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-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 47046507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).