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

C24H22ClN3O4S — CID 170913615

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

(Z)-3-[3-chloro-4-[2-(2-methoxy-4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170913615) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[2-(2-methoxy-4-methylphenoxy)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-methoxy-4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170913615
• Molecular Formula: C24H22ClN3O4S
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.10
• IUPAC Name: (Z)-3-[3-chloro-4-[2-(2-methoxy-4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(C)ccc1OCCOc1ccc(/C=C(/C#N)C(=O)Nc2nc(C)cs2)cc1Cl
• InChI: InChI=1S/C24H22ClN3O4S/c1-15-4-6-21(22(10-15)30-3)32-9-8-31-20-7-5-17(12-19(20)25)11-18(13-26)23(29)28-24-27-16(2)14-33-24/h4-7,10-12,14H,8-9H2,1-3H3,(H,27,28,29)/b18-11-
• InChIKey: KQIJFVFCBGVTFD-WQRHYEAKSA-N
• XLogP: 5.43
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	5.43
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-methoxy-4-methylphenoxy)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-methoxy-4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (CID 170913615) is (Z)-3-[3-chloro-4-[2-(2-methoxy-4-methylphenoxy)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-methoxy-4-methylphenoxy)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-methoxy-4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is COc1cc(C)ccc1OCCOc1ccc(/C=C(/C#N)C(=O)Nc2nc(C)cs2)cc1Cl.

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

The InChIKey is KQIJFVFCBGVTFD-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c1-15-4-6-21(22(10-15)30-3)32-9-8-31-20-7-5-17(12-19(20)25)11-18(13-26)23(29)28-24-27-16(2)14-33-24/h4-7,10-12,14H,8-9H2,1-3H3,(H,27,28,29)/b18-11-.

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

(Z)-3-[3-chloro-4-[2-(2-methoxy-4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 483.98 g/mol, XLogP of 5.43, 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-methoxy-4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).