2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide

C23H26BrN5O3S2 — CID 19204485

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 19204485) has the molecular formula C23H26BrN5O3S2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 19204485
• Molecular Formula: C23H26BrN5O3S2
• Molecular Weight: 564.53 g/mol
• Exact Mass: 563.07
• IUPAC Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(C=NNC(=O)CSc2nnc(N)s2)cc(Br)c1OCc1cc(C)c(C)cc1C
• InChI: InChI=1S/C23H26BrN5O3S2/c1-5-31-19-9-16(10-26-27-20(30)12-33-23-29-28-22(25)34-23)8-18(24)21(19)32-11-17-7-14(3)13(2)6-15(17)4/h6-10H,5,11-12H2,1-4H3,(H2,25,28)(H,27,30)
• InChIKey: UJLWAGKQUASKHF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide (CID 19204485) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide is CCOc1cc(C=NNC(=O)CSc2nnc(N)s2)cc(Br)c1OCc1cc(C)c(C)cc1C.

What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is UJLWAGKQUASKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O3S2/c1-5-31-19-9-16(10-26-27-20(30)12-33-23-29-28-22(25)34-23)8-18(24)21(19)32-11-17-7-14(3)13(2)6-15(17)4/h6-10H,5,11-12H2,1-4H3,(H2,25,28)(H,27,30).

What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide?

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 564.53 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 19204485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).