N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C20H17Cl2N3O2S — CID 110340632

About N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 110340632) has the molecular formula C20H17Cl2N3O2S and a molecular weight of 434.35 g/mol. Its IUPAC name is N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• PubChem CID: 110340632
• Molecular Formula: C20H17Cl2N3O2S
• Molecular Weight: 434.35 g/mol
• Exact Mass: 433.04
• IUPAC Name: N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(C)c(C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)s1
• InChI: InChI=1S/C20H17Cl2N3O2S/c1-12-19(28-13(2)24-12)20(26)25-23-10-14-4-3-5-17(8-14)27-11-15-6-7-16(21)9-18(15)22/h3-10H,11H2,1-2H3,(H,25,26)/b23-10+
• InChIKey: UVUBUZFUEWVBBW-AUEPDCJTSA-N
• XLogP: 5.41
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.35
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 110340632) is N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)s1.

What is the InChIKey of N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The InChIKey is UVUBUZFUEWVBBW-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S/c1-12-19(28-13(2)24-12)20(26)25-23-10-14-4-3-5-17(8-14)27-11-15-6-7-16(21)9-18(15)22/h3-10H,11H2,1-2H3,(H,25,26)/b23-10+.

What are the key properties of N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 434.35 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 110340632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).