(Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C22H19ClN4O5S2 — CID 170913135

About (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170913135) has the molecular formula C22H19ClN4O5S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170913135
• Molecular Formula: C22H19ClN4O5S2
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.05
• IUPAC Name: (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)cc(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C22H19ClN4O5S2/c1-3-31-18-11-15(10-17(23)19(18)32-13-14-7-5-4-6-8-14)9-16(12-24)20(28)25-21-26-27-22(33-21)34(2,29)30/h4-11H,3,13H2,1-2H3,(H,25,26,28)/b16-9-
• InChIKey: DFJGMHCKLUWLRY-SXGWCWSVSA-N
• XLogP: 4.12
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	4.12
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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170913135) is (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)cc(Cl)c1OCc1ccccc1.

What is the InChIKey of (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is DFJGMHCKLUWLRY-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H19ClN4O5S2/c1-3-31-18-11-15(10-17(23)19(18)32-13-14-7-5-4-6-8-14)9-16(12-24)20(28)25-21-26-27-22(33-21)34(2,29)30/h4-11H,3,13H2,1-2H3,(H,25,26,28)/b16-9-.

What are the key properties of (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 519.00 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).