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

C25H24Cl2N4O4S — CID 170912359

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

(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170912359) has the molecular formula C25H24Cl2N4O4S and a molecular weight of 547.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 170912359
• Molecular Formula: C25H24Cl2N4O4S
• Molecular Weight: 547.46 g/mol
• Exact Mass: 546.09
• IUPAC Name: (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: COc1ccccc1OCCOc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2nnc(CC(C)C)s2)cc1Cl
• InChI: InChI=1S/C25H24Cl2N4O4S/c1-15(2)10-22-30-31-25(36-22)29-24(32)17(14-28)11-16-12-18(26)23(19(27)13-16)35-9-8-34-21-7-5-4-6-20(21)33-3/h4-7,11-13,15H,8-10H2,1-3H3,(H,29,31,32)/b17-11-
• InChIKey: DLWKDMPPLATACO-BOPFTXTBSA-N
• XLogP: 6.06
• 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	547.46
LogP ≤ 5	6.06
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)-2-cyano-3-[3,5-dichloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170912359) is (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccccc1OCCOc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2nnc(CC(C)C)s2)cc1Cl.

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

The InChIKey is DLWKDMPPLATACO-BOPFTXTBSA-N. The full InChI is InChI=1S/C25H24Cl2N4O4S/c1-15(2)10-22-30-31-25(36-22)29-24(32)17(14-28)11-16-12-18(26)23(19(27)13-16)35-9-8-34-21-7-5-4-6-20(21)33-3/h4-7,11-13,15H,8-10H2,1-3H3,(H,29,31,32)/b17-11-.

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

(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 547.46 g/mol, XLogP of 6.06, 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-[3,5-dichloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170912359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).