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

C26H23ClN4O3S2 — CID 19204961

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

N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 19204961) has the molecular formula C26H23ClN4O3S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 19204961
• Molecular Formula: C26H23ClN4O3S2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.09
• IUPAC Name: N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: CCOc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C26H23ClN4O3S2/c1-2-33-23-14-18(12-13-22(23)34-16-20-10-6-7-11-21(20)27)15-28-29-24(32)17-35-26-31-30-25(36-26)19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3,(H,29,32)
• InChIKey: FABQWAJVEGEBQN-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	6.08
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-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 19204961) is N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CCOc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)ccc1OCc1ccccc1Cl.

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

The InChIKey is FABQWAJVEGEBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S2/c1-2-33-23-14-18(12-13-22(23)34-16-20-10-6-7-11-21(20)27)15-28-29-24(32)17-35-26-31-30-25(36-26)19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3,(H,29,32).

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

N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 539.08 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19204961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).