2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C22H18ClN3OS3 — CID 3887273

IUPAC2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H18ClN3OS3/c1-14-12-19(15(2)25(14)17-6-4-3-5-7-17)20(27)13-29-21-24-26(22(28)30-21)18-10-8-16(23)9-11-18/h3-12H,13H2,1-2H3
InChIKeyMJINOHNNGOCDDS-UHFFFAOYSA-N
MW472.06 g/mol
LogP6.70
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 3887273) has the molecular formula C22H18ClN3OS3 and a molecular weight of 472.06 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID3887273
Molecular FormulaC22H18ClN3OS3
Molecular Weight472.06 g/mol
Exact Mass471.03
IUPAC Name2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H18ClN3OS3/c1-14-12-19(15(2)25(14)17-6-4-3-5-7-17)20(27)13-29-21-24-26(22(28)30-21)18-10-8-16(23)9-11-18/h3-12H,13H2,1-2H3
InChIKeyMJINOHNNGOCDDS-UHFFFAOYSA-N
XLogP6.70
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.06
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-naphthalen-2-ylethanone
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1-(3-chloro-4-methoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
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2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
1-(2,4-dimethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7420034
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1-(2,5-dimethylthiophen-3-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7629801
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 4002327
1-(3-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 8676008
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2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 3887273) is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is MJINOHNNGOCDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS3/c1-14-12-19(15(2)25(14)17-6-4-3-5-7-17)20(27)13-29-21-24-26(22(28)30-21)18-10-8-16(23)9-11-18/h3-12H,13H2,1-2H3.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 472.06 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 3887273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).