3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine

C23H18Cl2N2OS — CID 3404671

IUPAC3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H18Cl2N2OS/c1-28-19-10-8-18(9-11-19)26-23-27(14-16-5-3-2-4-6-16)22(15-29-23)20-12-7-17(24)13-21(20)25/h2-13,15H,14H2,1H3/b26-23-
InChIKeyRQJMSBHYHOEBIJ-RWEWTDSWSA-N
MW441.38 g/mol
LogP6.81
Rot. Bonds5

About 3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine

3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 3404671) has the molecular formula C23H18Cl2N2OS and a molecular weight of 441.38 g/mol. Its IUPAC name is 3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
PubChem CID3404671
Molecular FormulaC23H18Cl2N2OS
Molecular Weight441.38 g/mol
Exact Mass440.05
IUPAC Name3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H18Cl2N2OS/c1-28-19-10-8-18(9-11-19)26-23-27(14-16-5-3-2-4-6-16)22(15-29-23)20-12-7-17(24)13-21(20)25/h2-13,15H,14H2,1H3/b26-23-
InChIKeyRQJMSBHYHOEBIJ-RWEWTDSWSA-N
XLogP6.81
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (CID 3404671) is 3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is RQJMSBHYHOEBIJ-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H18Cl2N2OS/c1-28-19-10-8-18(9-11-19)26-23-27(14-16-5-3-2-4-6-16)22(15-29-23)20-12-7-17(24)13-21(20)25/h2-13,15H,14H2,1H3/b26-23-.
What are the key properties of 3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 441.38 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3404671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).