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

C24H23FN4O5S2 — CID 170911839

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

(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide (PubChem CID 170911839) has the molecular formula C24H23FN4O5S2 and a molecular weight of 530.60 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
• PubChem CID: 170911839
• Molecular Formula: C24H23FN4O5S2
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.11
• IUPAC Name: (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nc(S(=O)(=O)CC(C)C)ns2)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C24H23FN4O5S2/c1-15(2)14-36(31,32)24-28-23(35-29-24)27-22(30)18(12-26)10-17-6-9-20(21(11-17)33-3)34-13-16-4-7-19(25)8-5-16/h4-11,15H,13-14H2,1-3H3,(H,27,28,29,30)/b18-10-
• InChIKey: HYHHQTRLOWDZEL-ZDLGFXPLSA-N
• XLogP: 4.24
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.24
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)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide (CID 170911839) is (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nc(S(=O)(=O)CC(C)C)ns2)ccc1OCc1ccc(F)cc1.

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

The InChIKey is HYHHQTRLOWDZEL-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H23FN4O5S2/c1-15(2)14-36(31,32)24-28-23(35-29-24)27-22(30)18(12-26)10-17-6-9-20(21(11-17)33-3)34-13-16-4-7-19(25)8-5-16/h4-11,15H,13-14H2,1-3H3,(H,27,28,29,30)/b18-10-.

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

(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide has a molecular weight of 530.60 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 170911839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).