N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H17BrClN5O2S2 — CID 6869016

About N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6869016) has the molecular formula C22H17BrClN5O2S2 and a molecular weight of 562.90 g/mol. Its IUPAC name is N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6869016
• Molecular Formula: C22H17BrClN5O2S2
• Molecular Weight: 562.90 g/mol
• Exact Mass: 560.97
• IUPAC Name: N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)s3)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C22H17BrClN5O2S2/c1-31-17-8-2-14(3-9-17)21-27-28-22(29(21)16-6-4-15(24)5-7-16)32-13-20(30)26-25-12-18-10-11-19(23)33-18/h2-12H,13H2,1H3,(H,26,30)/b25-12+
• InChIKey: BGXOGKUAVDSCHR-BRJLIKDPSA-N
• XLogP: 5.66
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.90
LogP ≤ 5	5.66
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-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6869016) is N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)s3)n2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is BGXOGKUAVDSCHR-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H17BrClN5O2S2/c1-31-17-8-2-14(3-9-17)21-27-28-22(29(21)16-6-4-15(24)5-7-16)32-13-20(30)26-25-12-18-10-11-19(23)33-18/h2-12H,13H2,1H3,(H,26,30)/b25-12+.

What are the key properties of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 562.90 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6869016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).