2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

C27H24N6O6S — CID 44660104

About 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 44660104) has the molecular formula C27H24N6O6S and a molecular weight of 560.59 g/mol. Its IUPAC name is 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 44660104
• Molecular Formula: C27H24N6O6S
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.15
• IUPAC Name: 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)s1
• InChI: InChI=1S/C27H24N6O6S/c1-18-4-2-3-5-23(18)26(35)29-27-32-31-25(40-27)16-24(34)30-28-17-19-6-10-21(11-7-19)38-14-15-39-22-12-8-20(9-13-22)33(36)37/h2-13,17H,14-16H2,1H3,(H,30,34)(H,29,32,35)/b28-17+
• InChIKey: XVNVAGPJYBCOBT-OGLMXYFKSA-N
• XLogP: 4.16
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 44660104) is 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)s1.

What is the InChIKey of 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is XVNVAGPJYBCOBT-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H24N6O6S/c1-18-4-2-3-5-23(18)26(35)29-27-32-31-25(40-27)16-24(34)30-28-17-19-6-10-21(11-7-19)38-14-15-39-22-12-8-20(9-13-22)33(36)37/h2-13,17H,14-16H2,1H3,(H,30,34)(H,29,32,35)/b28-17+.

What are the key properties of 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 560.59 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 44660104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).