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

C26H22ClN3O2S2 — CID 19194671

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

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide (PubChem CID 19194671) has the molecular formula C26H22ClN3O2S2 and a molecular weight of 508.07 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
• PubChem CID: 19194671
• Molecular Formula: C26H22ClN3O2S2
• Molecular Weight: 508.07 g/mol
• Exact Mass: 507.08
• IUPAC Name: 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
• SMILES: O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N/N=C/c1ccc(OCCc2ccccc2)cc1
• InChI: InChI=1S/C26H22ClN3O2S2/c27-22-10-8-21(9-11-22)24-17-33-26(29-24)34-18-25(31)30-28-16-20-6-12-23(13-7-20)32-15-14-19-4-2-1-3-5-19/h1-13,16-17H,14-15,18H2,(H,30,31)/b28-16+
• InChIKey: LQJBVSXMKGPREQ-LQKURTRISA-N
• XLogP: 6.33
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.07
LogP ≤ 5	6.33
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 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide (CID 19194671) is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide is O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N/N=C/c1ccc(OCCc2ccccc2)cc1.

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

The InChIKey is LQJBVSXMKGPREQ-LQKURTRISA-N. The full InChI is InChI=1S/C26H22ClN3O2S2/c27-22-10-8-21(9-11-22)24-17-33-26(29-24)34-18-25(31)30-28-16-20-6-12-23(13-7-20)32-15-14-19-4-2-1-3-5-19/h1-13,16-17H,14-15,18H2,(H,30,31)/b28-16+.

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

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 508.07 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 19194671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).