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

C20H15Cl2N5O5S3 — CID 17308348

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

N-(3,4-dichlorophenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 17308348) has the molecular formula C20H15Cl2N5O5S3 and a molecular weight of 572.48 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 17308348
• Molecular Formula: C20H15Cl2N5O5S3
• Molecular Weight: 572.48 g/mol
• Exact Mass: 570.96
• IUPAC Name: N-(3,4-dichlorophenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: O=C(CCSc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H15Cl2N5O5S3/c21-13-6-5-11(9-14(13)22)23-16(28)7-8-33-20-26-25-19(34-20)24-17(29)10-27-18(30)12-3-1-2-4-15(12)35(27,31)32/h1-6,9H,7-8,10H2,(H,23,28)(H,24,25,29)
• InChIKey: CGHUBEGSQUUYSJ-UHFFFAOYSA-N
• XLogP: 3.75
• 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	572.48
LogP ≤ 5	3.75
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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 17308348) is N-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is O=C(CCSc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-(3,4-dichlorophenyl)-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 CGHUBEGSQUUYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O5S3/c21-13-6-5-11(9-14(13)22)23-16(28)7-8-33-20-26-25-19(34-20)24-17(29)10-27-18(30)12-3-1-2-4-15(12)35(27,31)32/h1-6,9H,7-8,10H2,(H,23,28)(H,24,25,29).

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

N-(3,4-dichlorophenyl)-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 572.48 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-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 17308348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).