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

C22H21N5O5S3 — CID 17344257

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

N-(2,5-dimethylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 17344257) has the molecular formula C22H21N5O5S3 and a molecular weight of 531.64 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 17344257
• Molecular Formula: C22H21N5O5S3
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.07
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CCSc2nnc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)s2)c1
• InChI: InChI=1S/C22H21N5O5S3/c1-13-7-8-14(2)16(11-13)23-18(28)9-10-33-22-26-25-21(34-22)24-19(29)12-27-20(30)15-5-3-4-6-17(15)35(27,31)32/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)(H,24,25,29)
• InChIKey: ROOSESSUELNLBC-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.06
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-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 17344257) is N-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1ccc(C)c(NC(=O)CCSc2nnc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)s2)c1.

What is the InChIKey of N-(2,5-dimethylphenyl)-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 ROOSESSUELNLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S3/c1-13-7-8-14(2)16(11-13)23-18(28)9-10-33-22-26-25-21(34-22)24-19(29)12-27-20(30)15-5-3-4-6-17(15)35(27,31)32/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)(H,24,25,29).

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

N-(2,5-dimethylphenyl)-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 531.64 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-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 17344257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).