(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C26H27IN4O4S — CID 170916080

About (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170916080) has the molecular formula C26H27IN4O4S and a molecular weight of 618.50 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170916080
• Molecular Formula: C26H27IN4O4S
• Molecular Weight: 618.50 g/mol
• Exact Mass: 618.08
• IUPAC Name: (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCc1cc(C)cc(OCCOc2c(I)cc(/C=C(/C#N)C(=O)Nc3nnc(CC)s3)cc2OC)c1
• InChI: InChI=1S/C26H27IN4O4S/c1-5-17-9-16(3)10-20(12-17)34-7-8-35-24-21(27)13-18(14-22(24)33-4)11-19(15-28)25(32)29-26-31-30-23(6-2)36-26/h9-14H,5-8H2,1-4H3,(H,29,31,32)/b19-11-
• InChIKey: AVIXYDXNGGLZFW-ODLFYWEKSA-N
• XLogP: 5.59
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.50
LogP ≤ 5	5.59
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': 'iodine', '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-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170916080) is (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1cc(C)cc(OCCOc2c(I)cc(/C=C(/C#N)C(=O)Nc3nnc(CC)s3)cc2OC)c1.

What is the InChIKey of (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is AVIXYDXNGGLZFW-ODLFYWEKSA-N. The full InChI is InChI=1S/C26H27IN4O4S/c1-5-17-9-16(3)10-20(12-17)34-7-8-35-24-21(27)13-18(14-22(24)33-4)11-19(15-28)25(32)29-26-31-30-23(6-2)36-26/h9-14H,5-8H2,1-4H3,(H,29,31,32)/b19-11-.

What are the key properties of (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 618.50 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170916080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).