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

C21H20Cl2N4OS — CID 23825723

IUPAC4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1N=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20Cl2N4OS/c1-24-21-27(20(14-29-21)16-4-7-18(22)19(23)12-16)25-13-15-2-5-17(6-3-15)26-8-10-28-11-9-26/h2-7,12-14H,8-11H2,1H3/b24-21-,25-13?
InChIKeyCQMUMHDLLLTXTR-MMWPJGNKSA-N
MW447.39 g/mol
LogP4.77
Rot. Bonds4

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

4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23825723) has the molecular formula C21H20Cl2N4OS and a molecular weight of 447.39 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID23825723
Molecular FormulaC21H20Cl2N4OS
Molecular Weight447.39 g/mol
Exact Mass446.07
IUPAC Name4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1N=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20Cl2N4OS/c1-24-21-27(20(14-29-21)16-4-7-18(22)19(23)12-16)25-13-15-2-5-17(6-3-15)26-8-10-28-11-9-26/h2-7,12-14H,8-11H2,1H3/b24-21-,25-13?
InChIKeyCQMUMHDLLLTXTR-MMWPJGNKSA-N
XLogP4.77
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 23825723) is 4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1N=Cc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is CQMUMHDLLLTXTR-MMWPJGNKSA-N. The full InChI is InChI=1S/C21H20Cl2N4OS/c1-24-21-27(20(14-29-21)16-4-7-18(22)19(23)12-16)25-13-15-2-5-17(6-3-15)26-8-10-28-11-9-26/h2-7,12-14H,8-11H2,1H3/b24-21-,25-13?.
What are the key properties of 4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine?
4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 447.39 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-methyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23825723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).