(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide

C23H16ClN5OS — CID 170915504

About (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide

(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide (PubChem CID 170915504) has the molecular formula C23H16ClN5OS and a molecular weight of 445.94 g/mol. Its IUPAC name is (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
• PubChem CID: 170915504
• Molecular Formula: C23H16ClN5OS
• Molecular Weight: 445.94 g/mol
• Exact Mass: 445.08
• IUPAC Name: (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C/c1cccn1-c1ccc(Cl)cc1)C(=O)Nc1nnc(Cc2ccccc2)s1
• InChI: InChI=1S/C23H16ClN5OS/c24-18-8-10-19(11-9-18)29-12-4-7-20(29)14-17(15-25)22(30)26-23-28-27-21(31-23)13-16-5-2-1-3-6-16/h1-12,14H,13H2,(H,26,28,30)/b17-14-
• InChIKey: KVGVFUJCNXWFTF-VKAVYKQESA-N
• XLogP: 5.12
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.94
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide (CID 170915504) is (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide is N#C/C(=C/c1cccn1-c1ccc(Cl)cc1)C(=O)Nc1nnc(Cc2ccccc2)s1.

What is the InChIKey of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?

The InChIKey is KVGVFUJCNXWFTF-VKAVYKQESA-N. The full InChI is InChI=1S/C23H16ClN5OS/c24-18-8-10-19(11-9-18)29-12-4-7-20(29)14-17(15-25)22(30)26-23-28-27-21(31-23)13-16-5-2-1-3-6-16/h1-12,14H,13H2,(H,26,28,30)/b17-14-.

What are the key properties of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?

(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 445.94 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 170915504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).