2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C27H23Cl2N9O2S3 — CID 17076845

About 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17076845) has the molecular formula C27H23Cl2N9O2S3 and a molecular weight of 672.65 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 17076845
• Molecular Formula: C27H23Cl2N9O2S3
• Molecular Weight: 672.65 g/mol
• Exact Mass: 671.05
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Nn1c(N/N=C/c2ccccc2OCc2ccccc2Cl)nnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C27H23Cl2N9O2S3/c28-20-11-9-17(10-12-20)15-42-27-37-35-25(43-27)32-23(39)16-41-26-36-34-24(38(26)30)33-31-13-18-5-2-4-8-22(18)40-14-19-6-1-3-7-21(19)29/h1-13H,14-16,30H2,(H,33,34)(H,32,35,39)/b31-13+
• InChIKey: UKIPBVUOGSDCGY-IURWMYGYSA-N
• XLogP: 6.20
• TPSA: 145.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.65
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 17076845) is 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is Nn1c(N/N=C/c2ccccc2OCc2ccccc2Cl)nnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is UKIPBVUOGSDCGY-IURWMYGYSA-N. The full InChI is InChI=1S/C27H23Cl2N9O2S3/c28-20-11-9-17(10-12-20)15-42-27-37-35-25(43-27)32-23(39)16-41-26-36-34-24(38(26)30)33-31-13-18-5-2-4-8-22(18)40-14-19-6-1-3-7-21(19)29/h1-13H,14-16,30H2,(H,33,34)(H,32,35,39)/b31-13+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 672.65 g/mol, XLogP of 6.20, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 17076845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).