2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide

C25H29Cl2N5O3S — CID 6092906

About 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 6092906) has the molecular formula C25H29Cl2N5O3S and a molecular weight of 550.51 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 6092906
• Molecular Formula: C25H29Cl2N5O3S
• Molecular Weight: 550.51 g/mol
• Exact Mass: 549.14
• IUPAC Name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
• SMILES: CCCCCCc1ccc(OCCOc2c(Cl)cc(/C=N\NC(=O)Cc3nnc(N)s3)cc2Cl)cc1
• InChI: InChI=1S/C25H29Cl2N5O3S/c1-2-3-4-5-6-17-7-9-19(10-8-17)34-11-12-35-24-20(26)13-18(14-21(24)27)16-29-30-22(33)15-23-31-32-25(28)36-23/h7-10,13-14,16H,2-6,11-12,15H2,1H3,(H2,28,32)(H,30,33)/b29-16-
• InChIKey: ANCFELWBFAYCAT-MWLSYYOVSA-N
• XLogP: 5.70
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide (CID 6092906) is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide is CCCCCCc1ccc(OCCOc2c(Cl)cc(/C=N\NC(=O)Cc3nnc(N)s3)cc2Cl)cc1.

What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is ANCFELWBFAYCAT-MWLSYYOVSA-N. The full InChI is InChI=1S/C25H29Cl2N5O3S/c1-2-3-4-5-6-17-7-9-19(10-8-17)34-11-12-35-24-20(26)13-18(14-21(24)27)16-29-30-22(33)15-23-31-32-25(28)36-23/h7-10,13-14,16H,2-6,11-12,15H2,1H3,(H2,28,32)(H,30,33)/b29-16-.

What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 550.51 g/mol, XLogP of 5.70, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6092906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).