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

C18H14ClN3O3S3 — CID 40918359

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 40918359) has the molecular formula C18H14ClN3O3S3 and a molecular weight of 451.98 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 40918359
• Molecular Formula: C18H14ClN3O3S3
• Molecular Weight: 451.98 g/mol
• Exact Mass: 450.99
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: C[C@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14ClN3O3S3/c1-10(16(23)20-12-4-7-14-15(8-12)25-9-24-14)27-17-21-22(18(26)28-17)13-5-2-11(19)3-6-13/h2-8,10H,9H2,1H3,(H,20,23)/t10-/m0/s1
• InChIKey: BKFMMLJKNVDSTG-JTQLQIEISA-N
• XLogP: 5.16
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.98
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 40918359) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)Nc1ccc2c(c1)OCO2.

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

The InChIKey is BKFMMLJKNVDSTG-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClN3O3S3/c1-10(16(23)20-12-4-7-14-15(8-12)25-9-24-14)27-17-21-22(18(26)28-17)13-5-2-11(19)3-6-13/h2-8,10H,9H2,1H3,(H,20,23)/t10-/m0/s1.

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 451.98 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 40918359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).