N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C21H19N5O5S3 — CID 17308347

About N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 17308347) has the molecular formula C21H19N5O5S3 and a molecular weight of 517.61 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 17308347
• Molecular Formula: C21H19N5O5S3
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.05
• IUPAC Name: N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: Cc1ccc(NC(=O)CCSc2nnc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)s2)cc1
• InChI: InChI=1S/C21H19N5O5S3/c1-13-6-8-14(9-7-13)22-17(27)10-11-32-21-25-24-20(33-21)23-18(28)12-26-19(29)15-4-2-3-5-16(15)34(26,30)31/h2-9H,10-12H2,1H3,(H,22,27)(H,23,24,28)
• InChIKey: PBSNUTXEGNJGFV-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 17308347) is N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1ccc(NC(=O)CCSc2nnc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)s2)cc1.

What is the InChIKey of N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is PBSNUTXEGNJGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S3/c1-13-6-8-14(9-7-13)22-17(27)10-11-32-21-25-24-20(33-21)23-18(28)12-26-19(29)15-4-2-3-5-16(15)34(26,30)31/h2-9H,10-12H2,1H3,(H,22,27)(H,23,24,28).

What are the key properties of N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 517.61 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 17308347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).