4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

C23H22Cl2N4OS — CID 23731946

IUPAC4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H22Cl2N4OS/c1-2-9-26-23-29(22(16-31-23)20-14-18(24)5-8-21(20)25)27-15-17-3-6-19(7-4-17)28-10-12-30-13-11-28/h2-8,14-16H,1,9-13H2/b26-23-,27-15?
InChIKeyJXOJROAKHHDQQJ-MALKKSICSA-N
MW473.43 g/mol
LogP5.33
Rot. Bonds6

About 4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 23731946) has the molecular formula C23H22Cl2N4OS and a molecular weight of 473.43 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID23731946
Molecular FormulaC23H22Cl2N4OS
Molecular Weight473.43 g/mol
Exact Mass472.09
IUPAC Name4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H22Cl2N4OS/c1-2-9-26-23-29(22(16-31-23)20-14-18(24)5-8-21(20)25)27-15-17-3-6-19(7-4-17)28-10-12-30-13-11-28/h2-8,14-16H,1,9-13H2/b26-23-,27-15?
InChIKeyJXOJROAKHHDQQJ-MALKKSICSA-N
XLogP5.33
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (CID 23731946) is 4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=Cc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is JXOJROAKHHDQQJ-MALKKSICSA-N. The full InChI is InChI=1S/C23H22Cl2N4OS/c1-2-9-26-23-29(22(16-31-23)20-14-18(24)5-8-21(20)25)27-15-17-3-6-19(7-4-17)28-10-12-30-13-11-28/h2-8,14-16H,1,9-13H2/b26-23-,27-15?.
What are the key properties of 4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 473.43 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23731946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).