(Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

C23H20ClN3O4S — CID 170913697

About (Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

(Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170913697) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170913697
• Molecular Formula: C23H20ClN3O4S
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.09
• IUPAC Name: (Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: COc1ccccc1OCCOc1ccc(/C=C(/C#N)C(=O)Nc2nc(C)cs2)cc1Cl
• InChI: InChI=1S/C23H20ClN3O4S/c1-15-14-32-23(26-15)27-22(28)17(13-25)11-16-7-8-19(18(24)12-16)30-9-10-31-21-6-4-3-5-20(21)29-2/h3-8,11-12,14H,9-10H2,1-2H3,(H,26,27,28)/b17-11-
• InChIKey: SUIIPFPYJNHVIO-BOPFTXTBSA-N
• XLogP: 5.12
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (CID 170913697) is (Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is COc1ccccc1OCCOc1ccc(/C=C(/C#N)C(=O)Nc2nc(C)cs2)cc1Cl.

What is the InChIKey of (Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is SUIIPFPYJNHVIO-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-15-14-32-23(26-15)27-22(28)17(13-25)11-16-7-8-19(18(24)12-16)30-9-10-31-21-6-4-3-5-20(21)29-2/h3-8,11-12,14H,9-10H2,1-2H3,(H,26,27,28)/b17-11-.

What are the key properties of (Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?

(Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 469.95 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).