N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C26H21Cl2N5O3S — CID 124544550

About N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 124544550) has the molecular formula C26H21Cl2N5O3S and a molecular weight of 554.46 g/mol. Its IUPAC name is N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
• PubChem CID: 124544550
• Molecular Formula: C26H21Cl2N5O3S
• Molecular Weight: 554.46 g/mol
• Exact Mass: 553.07
• IUPAC Name: N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)Nc2nnc(CC(=O)N/N=C\c3ccc(OCc4ccc(Cl)cc4Cl)cc3)s2)c1
• InChI: InChI=1S/C26H21Cl2N5O3S/c1-16-3-2-4-18(11-16)25(35)30-26-33-32-24(37-26)13-23(34)31-29-14-17-5-9-21(10-6-17)36-15-19-7-8-20(27)12-22(19)28/h2-12,14H,13,15H2,1H3,(H,31,34)(H,30,33,35)/b29-14-
• InChIKey: CEWLALMBLJGFFT-NUJZUDFISA-N
• XLogP: 5.68
• TPSA: 105.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?

The IUPAC name of N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 124544550) is N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

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

The canonical SMILES for N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(CC(=O)N/N=C\c3ccc(OCc4ccc(Cl)cc4Cl)cc3)s2)c1.

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

The InChIKey is CEWLALMBLJGFFT-NUJZUDFISA-N. The full InChI is InChI=1S/C26H21Cl2N5O3S/c1-16-3-2-4-18(11-16)25(35)30-26-33-32-24(37-26)13-23(34)31-29-14-17-5-9-21(10-6-17)36-15-19-7-8-20(27)12-22(19)28/h2-12,14H,13,15H2,1H3,(H,31,34)(H,30,33,35)/b29-14-.

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

N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 554.46 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 124544550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).