N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

C27H23Cl2N5O4S — CID 6293082

About N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 6293082) has the molecular formula C27H23Cl2N5O4S and a molecular weight of 584.49 g/mol. Its IUPAC name is N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 6293082
• Molecular Formula: C27H23Cl2N5O4S
• Molecular Weight: 584.49 g/mol
• Exact Mass: 583.08
• IUPAC Name: N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)Cc2nnc(NC(=O)c3ccccc3)s2)cc(Cl)c1OCc1ccccc1Cl
• InChI: InChI=1S/C27H23Cl2N5O4S/c1-2-37-22-13-17(12-21(29)25(22)38-16-19-10-6-7-11-20(19)28)15-30-32-23(35)14-24-33-34-27(39-24)31-26(36)18-8-4-3-5-9-18/h3-13,15H,2,14,16H2,1H3,(H,32,35)(H,31,34,36)/b30-15-
• InChIKey: PQKIYXLCQLDMPS-MNDYBZJGSA-N
• XLogP: 5.77
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.49
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
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-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 6293082) is N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is CCOc1cc(/C=N\NC(=O)Cc2nnc(NC(=O)c3ccccc3)s2)cc(Cl)c1OCc1ccccc1Cl.

What is the InChIKey of N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is PQKIYXLCQLDMPS-MNDYBZJGSA-N. The full InChI is InChI=1S/C27H23Cl2N5O4S/c1-2-37-22-13-17(12-21(29)25(22)38-16-19-10-6-7-11-20(19)28)15-30-32-23(35)14-24-33-34-27(39-24)31-26(36)18-8-4-3-5-9-18/h3-13,15H,2,14,16H2,1H3,(H,32,35)(H,31,34,36)/b30-15-.

What are the key properties of N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 584.49 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2Z)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 6293082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).