N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide

C26H19Cl2N5O2S4 — CID 23914196

About N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide

N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide (PubChem CID 23914196) has the molecular formula C26H19Cl2N5O2S4 and a molecular weight of 632.65 g/mol. Its IUPAC name is N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide
• PubChem CID: 23914196
• Molecular Formula: C26H19Cl2N5O2S4
• Molecular Weight: 632.65 g/mol
• Exact Mass: 630.98
• IUPAC Name: N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4nnc(SCc5ccc(Cl)c(Cl)c5)s4)sc3c2)cc1
• InChI: InChI=1S/C26H19Cl2N5O2S4/c1-14-2-5-16(6-3-14)23(35)29-17-7-9-20-21(11-17)38-25(30-20)37-13-22(34)31-24-32-33-26(39-24)36-12-15-4-8-18(27)19(28)10-15/h2-11H,12-13H2,1H3,(H,29,35)(H,31,32,34)
• InChIKey: OXDNBSYMJFMUMG-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	8.04
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-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide?

The IUPAC name of N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide (CID 23914196) is N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide.

What is the SMILES notation for N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide?

The canonical SMILES for N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4nnc(SCc5ccc(Cl)c(Cl)c5)s4)sc3c2)cc1.

What is the InChIKey of N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide?

The InChIKey is OXDNBSYMJFMUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N5O2S4/c1-14-2-5-16(6-3-14)23(35)29-17-7-9-20-21(11-17)38-25(30-20)37-13-22(34)31-24-32-33-26(39-24)36-12-15-4-8-18(27)19(28)10-15/h2-11H,12-13H2,1H3,(H,29,35)(H,31,32,34).

What are the key properties of N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide?

N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide has a molecular weight of 632.65 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide is sourced from PubChem (CID 23914196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).