N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

C25H19BrClN3O2S2 — CID 19194672

About N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 19194672) has the molecular formula C25H19BrClN3O2S2 and a molecular weight of 572.94 g/mol. Its IUPAC name is N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 19194672
• Molecular Formula: C25H19BrClN3O2S2
• Molecular Weight: 572.94 g/mol
• Exact Mass: 570.98
• IUPAC Name: N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C25H19BrClN3O2S2/c26-20-7-1-18(2-8-20)14-32-22-11-3-17(4-12-22)13-28-30-24(31)16-34-25-29-23(15-33-25)19-5-9-21(27)10-6-19/h1-13,15H,14,16H2,(H,30,31)/b28-13+
• InChIKey: DBKUDLBEAKLARZ-XODNFHPESA-N
• XLogP: 7.05
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.94
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 19194672) is N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1.

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

The InChIKey is DBKUDLBEAKLARZ-XODNFHPESA-N. The full InChI is InChI=1S/C25H19BrClN3O2S2/c26-20-7-1-18(2-8-20)14-32-22-11-3-17(4-12-22)13-28-30-24(31)16-34-25-29-23(15-33-25)19-5-9-21(27)10-6-19/h1-13,15H,14,16H2,(H,30,31)/b28-13+.

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

N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 572.94 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 19194672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).