About (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
(2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile (PubChem CID 8522819) has the molecular formula C18H14ClN3S3
and a molecular weight of 403.99 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile.
Molecular Properties
| Compound Name | (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile |
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| PubChem CID | 8522819 |
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| Molecular Formula | C18H14ClN3S3 |
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| Molecular Weight | 403.99 g/mol |
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| Exact Mass | 403.00 |
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| IUPAC Name | (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile |
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| SMILES | Cc1ccc(C[C@@H](C#N)Sc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1 |
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| InChI | InChI=1S/C18H14ClN3S3/c1-12-2-4-13(5-3-12)10-16(11-20)24-17-21-22(18(23)25-17)15-8-6-14(19)7-9-15/h2-9,16H,10H2,1H3/t16-/m0/s1 |
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| InChIKey | DSRJLDZFVHRLTO-INIZCTEOSA-N |
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| XLogP | 5.85 |
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| TPSA | 41.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 403.99 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile (CID 8522819) is (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile is Cc1ccc(C[C@@H](C#N)Sc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The InChIKey is DSRJLDZFVHRLTO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14ClN3S3/c1-12-2-4-13(5-3-12)10-16(11-20)24-17-21-22(18(23)25-17)15-8-6-14(19)7-9-15/h2-9,16H,10H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
(2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile has a molecular weight of 403.99 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 8522819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).