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

C18H16FN3OS3 — CID 8539743

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

(2S)-N-(3-fluorophenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8539743) has the molecular formula C18H16FN3OS3 and a molecular weight of 405.55 g/mol. Its IUPAC name is (2S)-N-(3-fluorophenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-fluorophenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 8539743
• Molecular Formula: C18H16FN3OS3
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.04
• IUPAC Name: (2S)-N-(3-fluorophenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: Cc1ccccc1-n1nc(S[C@@H](C)C(=O)Nc2cccc(F)c2)sc1=S
• InChI: InChI=1S/C18H16FN3OS3/c1-11-6-3-4-9-15(11)22-18(24)26-17(21-22)25-12(2)16(23)20-14-8-5-7-13(19)10-14/h3-10,12H,1-2H3,(H,20,23)/t12-/m0/s1
• InChIKey: VRZKOQMMSAAKIX-LBPRGKRZSA-N
• XLogP: 5.23
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(3-fluorophenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8539743) is (2S)-N-(3-fluorophenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-(3-fluorophenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1ccccc1-n1nc(S[C@@H](C)C(=O)Nc2cccc(F)c2)sc1=S.

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

The InChIKey is VRZKOQMMSAAKIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16FN3OS3/c1-11-6-3-4-9-15(11)22-18(24)26-17(21-22)25-12(2)16(23)20-14-8-5-7-13(19)10-14/h3-10,12H,1-2H3,(H,20,23)/t12-/m0/s1.

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

(2S)-N-(3-fluorophenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 405.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-fluorophenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8539743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).