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

C21H16ClFN4O4S2 — CID 170911057

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

(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170911057) has the molecular formula C21H16ClFN4O4S2 and a molecular weight of 506.97 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 170911057
• Molecular Formula: C21H16ClFN4O4S2
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.03
• IUPAC Name: (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: CCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3F)c(Cl)c2)n1
• InChI: InChI=1S/C21H16ClFN4O4S2/c1-2-33(29,30)21-26-20(32-27-21)25-19(28)15(11-24)9-13-7-8-18(16(22)10-13)31-12-14-5-3-4-6-17(14)23/h3-10H,2,12H2,1H3,(H,25,26,27,28)/b15-9-
• InChIKey: RGIMMWHICYWINV-DHDCSXOGSA-N
• XLogP: 4.25
• TPSA: 122.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	4.25
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 (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170911057) is (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3F)c(Cl)c2)n1.

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

The InChIKey is RGIMMWHICYWINV-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H16ClFN4O4S2/c1-2-33(29,30)21-26-20(32-27-21)25-19(28)15(11-24)9-13-7-8-18(16(22)10-13)31-12-14-5-3-4-6-17(14)23/h3-10H,2,12H2,1H3,(H,25,26,27,28)/b15-9-.

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

(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 506.97 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170911057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).