N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C25H21BrN4O3S2 — CID 19204896

About N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 19204896) has the molecular formula C25H21BrN4O3S2 and a molecular weight of 569.51 g/mol. Its IUPAC name is N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 19204896
• Molecular Formula: C25H21BrN4O3S2
• Molecular Weight: 569.51 g/mol
• Exact Mass: 568.02
• IUPAC Name: N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: COc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)ccc1OCc1cccc(Br)c1
• InChI: InChI=1S/C25H21BrN4O3S2/c1-32-22-13-17(10-11-21(22)33-15-18-6-5-9-20(26)12-18)14-27-28-23(31)16-34-25-30-29-24(35-25)19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,28,31)
• InChIKey: AWEMXKLHQRTSQI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 19204896) is N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is COc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)ccc1OCc1cccc(Br)c1.

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

The InChIKey is AWEMXKLHQRTSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O3S2/c1-32-22-13-17(10-11-21(22)33-15-18-6-5-9-20(26)12-18)14-27-28-23(31)16-34-25-30-29-24(35-25)19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,28,31).

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

N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 569.51 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19204896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).