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

C21H17N3OS3 — CID 40987109

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

(2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 40987109) has the molecular formula C21H17N3OS3 and a molecular weight of 423.59 g/mol. Its IUPAC name is (2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• PubChem CID: 40987109
• Molecular Formula: C21H17N3OS3
• Molecular Weight: 423.59 g/mol
• Exact Mass: 423.05
• IUPAC Name: (2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• SMILES: C[C@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C21H17N3OS3/c1-14(19(25)22-17-12-11-15-7-5-6-8-16(15)13-17)27-20-23-24(21(26)28-20)18-9-3-2-4-10-18/h2-14H,1H3,(H,22,25)/t14-/m0/s1
• InChIKey: VBDBXOOJKKNWLQ-AWEZNQCLSA-N
• XLogP: 5.94
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.59
LogP ≤ 5	5.94
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-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The IUPAC name of (2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 40987109) is (2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is C[C@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is VBDBXOOJKKNWLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17N3OS3/c1-14(19(25)22-17-12-11-15-7-5-6-8-16(15)13-17)27-20-23-24(21(26)28-20)18-9-3-2-4-10-18/h2-14H,1H3,(H,22,25)/t14-/m0/s1.

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

(2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 423.59 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 40987109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).