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

C21H16ClFN4O5S2 — CID 170917664

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

(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170917664) has the molecular formula C21H16ClFN4O5S2 and a molecular weight of 522.97 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 170917664
• Molecular Formula: C21H16ClFN4O5S2
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.02
• IUPAC Name: (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)cc(Cl)c1OCc1ccccc1F
• InChI: InChI=1S/C21H16ClFN4O5S2/c1-31-17-9-12(8-15(22)18(17)32-11-13-5-3-4-6-16(13)23)7-14(10-24)19(28)25-20-26-21(27-33-20)34(2,29)30/h3-9H,11H2,1-2H3,(H,25,26,27,28)/b14-7-
• InChIKey: SPISVGZHGKAUFN-AUWJEWJLSA-N
• XLogP: 3.87
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170917664) is (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)cc(Cl)c1OCc1ccccc1F.

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

The InChIKey is SPISVGZHGKAUFN-AUWJEWJLSA-N. The full InChI is InChI=1S/C21H16ClFN4O5S2/c1-31-17-9-12(8-15(22)18(17)32-11-13-5-3-4-6-16(13)23)7-14(10-24)19(28)25-20-26-21(27-33-20)34(2,29)30/h3-9H,11H2,1-2H3,(H,25,26,27,28)/b14-7-.

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

(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 522.97 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170917664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).