3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C20H14Cl2N4O4S2 — CID 171332246

About 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171332246) has the molecular formula C20H14Cl2N4O4S2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 171332246
• Molecular Formula: C20H14Cl2N4O4S2
• Molecular Weight: 509.40 g/mol
• Exact Mass: 507.98
• IUPAC Name: 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: CS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)n1
• InChI: InChI=1S/C20H14Cl2N4O4S2/c1-32(28,29)20-25-19(31-26-20)24-18(27)14(10-23)8-13-4-7-17(16(22)9-13)30-11-12-2-5-15(21)6-3-12/h2-9H,11H2,1H3,(H,24,25,26,27)
• InChIKey: XQPGWCSABUYEKN-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 122.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171332246) is 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

What is the SMILES notation for 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The canonical SMILES for 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)n1.

What is the InChIKey of 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The InChIKey is XQPGWCSABUYEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O4S2/c1-32(28,29)20-25-19(31-26-20)24-18(27)14(10-23)8-13-4-7-17(16(22)9-13)30-11-12-2-5-15(21)6-3-12/h2-9H,11H2,1H3,(H,24,25,26,27).

What are the key properties of 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 509.40 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171332246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).