1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C16H15N3OS3 — CID 31119628

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c(C)[nH]1
InChIInChI=1S/C16H15N3OS3/c1-10-8-13(11(2)17-10)14(20)9-22-15-18-19(16(21)23-15)12-6-4-3-5-7-12/h3-8,17H,9H2,1-2H3
InChIKeyMCFNWIYIAABTKQ-UHFFFAOYSA-N
MW361.52 g/mol
LogP4.58
Rot. Bonds5

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 31119628) has the molecular formula C16H15N3OS3 and a molecular weight of 361.52 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID31119628
Molecular FormulaC16H15N3OS3
Molecular Weight361.52 g/mol
Exact Mass361.04
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c(C)[nH]1
InChIInChI=1S/C16H15N3OS3/c1-10-8-13(11(2)17-10)14(20)9-22-15-18-19(16(21)23-15)12-6-4-3-5-7-12/h3-8,17H,9H2,1-2H3
InChIKeyMCFNWIYIAABTKQ-UHFFFAOYSA-N
XLogP4.58
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7629801
1-(2,4-dimethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7420034
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 3887273
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 7994479
1-(3-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 8676008
1-(3-chloro-4-methoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7488042
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7405546
benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 84603930
1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2446719
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2437951
N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994431
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994248

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 31119628) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is MCFNWIYIAABTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS3/c1-10-8-13(11(2)17-10)14(20)9-22-15-18-19(16(21)23-15)12-6-4-3-5-7-12/h3-8,17H,9H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 361.52 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 31119628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).