N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C27H24ClN5O3S2 — CID 6869106

About N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 6869106) has the molecular formula C27H24ClN5O3S2 and a molecular weight of 566.11 g/mol. Its IUPAC name is N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
• PubChem CID: 6869106
• Molecular Formula: C27H24ClN5O3S2
• Molecular Weight: 566.11 g/mol
• Exact Mass: 565.10
• IUPAC Name: N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2ccc(OCCSc3ccc(Cl)cc3)cc2)s1
• InChI: InChI=1S/C27H24ClN5O3S2/c1-18-4-2-3-5-23(18)26(35)30-27-33-32-25(38-27)16-24(34)31-29-17-19-6-10-21(11-7-19)36-14-15-37-22-12-8-20(28)9-13-22/h2-13,17H,14-16H2,1H3,(H,31,34)(H,30,33,35)/b29-17+
• InChIKey: LAZQRTHOUIHICH-STBIYBPSSA-N
• XLogP: 5.62
• TPSA: 105.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.11
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

The IUPAC name of N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 6869106) is N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2ccc(OCCSc3ccc(Cl)cc3)cc2)s1.

What is the InChIKey of N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

The InChIKey is LAZQRTHOUIHICH-STBIYBPSSA-N. The full InChI is InChI=1S/C27H24ClN5O3S2/c1-18-4-2-3-5-23(18)26(35)30-27-33-32-25(38-27)16-24(34)31-29-17-19-6-10-21(11-7-19)36-14-15-37-22-12-8-20(28)9-13-22/h2-13,17H,14-16H2,1H3,(H,31,34)(H,30,33,35)/b29-17+.

What are the key properties of N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 566.11 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2E)-2-[[4-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 6869106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).