5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H18ClN3O2S — CID 33484880

About 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33484880) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 33484880
• Molecular Formula: C21H18ClN3O2S
• Molecular Weight: 411.91 g/mol
• Exact Mass: 411.08
• IUPAC Name: 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: C=CCOc1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1
• InChI: InChI=1S/C21H18ClN3O2S/c1-3-12-27-17-10-6-15(7-11-17)13-18(22)20-24-25-21(28-20)19(26)23-16-8-4-14(2)5-9-16/h3-11,13H,1,12H2,2H3,(H,23,26)/b18-13-
• InChIKey: BYGBFXLDEQLAQA-AQTBWJFISA-N
• XLogP: 5.40
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.91
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 33484880) is 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is C=CCOc1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1.

What is the InChIKey of 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is BYGBFXLDEQLAQA-AQTBWJFISA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-3-12-27-17-10-6-15(7-11-17)13-18(22)20-24-25-21(28-20)19(26)23-16-8-4-14(2)5-9-16/h3-11,13H,1,12H2,2H3,(H,23,26)/b18-13-.

What are the key properties of 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 411.91 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33484880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).