(Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C26H27ClN4O4S — CID 170912192

About (Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170912192) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is (Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 170912192
• Molecular Formula: C26H27ClN4O4S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.14
• IUPAC Name: (Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(CC(C)C)s2)ccc1OCCOc1ccccc1Cl
• InChI: InChI=1S/C26H27ClN4O4S/c1-4-33-23-15-18(9-10-22(23)35-12-11-34-21-8-6-5-7-20(21)27)14-19(16-28)25(32)29-26-31-30-24(36-26)13-17(2)3/h5-10,14-15,17H,4,11-13H2,1-3H3,(H,29,31,32)/b19-14-
• InChIKey: AGSJFOVQNWGPDL-RGEXLXHISA-N
• XLogP: 5.79
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170912192) is (Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(CC(C)C)s2)ccc1OCCOc1ccccc1Cl.

What is the InChIKey of (Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is AGSJFOVQNWGPDL-RGEXLXHISA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-4-33-23-15-18(9-10-22(23)35-12-11-34-21-8-6-5-7-20(21)27)14-19(16-28)25(32)29-26-31-30-24(36-26)13-17(2)3/h5-10,14-15,17H,4,11-13H2,1-3H3,(H,29,31,32)/b19-14-.

What are the key properties of (Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

(Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 527.05 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170912192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).