(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C19H19N3O2S3 — CID 8539728

About (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8539728) has the molecular formula C19H19N3O2S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 8539728
• Molecular Formula: C19H19N3O2S3
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.06
• IUPAC Name: (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: COc1ccc(NC(=O)[C@H](C)Sc2nn(-c3ccccc3C)c(=S)s2)cc1
• InChI: InChI=1S/C19H19N3O2S3/c1-12-6-4-5-7-16(12)22-19(25)27-18(21-22)26-13(2)17(23)20-14-8-10-15(24-3)11-9-14/h4-11,13H,1-3H3,(H,20,23)/t13-/m0/s1
• InChIKey: AOCXJDRADPTQFT-ZDUSSCGKSA-N
• XLogP: 5.10
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8539728) is (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1ccc(NC(=O)[C@H](C)Sc2nn(-c3ccccc3C)c(=S)s2)cc1.

What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is AOCXJDRADPTQFT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O2S3/c1-12-6-4-5-7-16(12)22-19(25)27-18(21-22)26-13(2)17(23)20-14-8-10-15(24-3)11-9-14/h4-11,13H,1-3H3,(H,20,23)/t13-/m0/s1.

What are the key properties of (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 417.58 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8539728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).