4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine

C20H18Cl2N4S — CID 23826759

IUPAC4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=C(C)c1cccnc1
InChIInChI=1S/C20H18Cl2N4S/c1-13(2)10-24-20-26(25-14(3)15-5-4-8-23-11-15)19(12-27-20)17-9-16(21)6-7-18(17)22/h4-9,11-12H,1,10H2,2-3H3/b24-20-,25-14?
InChIKeyGEBIVMFINQMDNV-RGIFUKIKSA-N
MW417.37 g/mol
LogP5.67
Rot. Bonds5

About 4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine

4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine (PubChem CID 23826759) has the molecular formula C20H18Cl2N4S and a molecular weight of 417.37 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
PubChem CID23826759
Molecular FormulaC20H18Cl2N4S
Molecular Weight417.37 g/mol
Exact Mass416.06
IUPAC Name4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=C(C)c1cccnc1
InChIInChI=1S/C20H18Cl2N4S/c1-13(2)10-24-20-26(25-14(3)15-5-4-8-23-11-15)19(12-27-20)17-9-16(21)6-7-18(17)22/h4-9,11-12H,1,10H2,2-3H3/b24-20-,25-14?
InChIKeyGEBIVMFINQMDNV-RGIFUKIKSA-N
XLogP5.67
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine (CID 23826759) is 4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=C(C)c1cccnc1.
What is the InChIKey of 4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is GEBIVMFINQMDNV-RGIFUKIKSA-N. The full InChI is InChI=1S/C20H18Cl2N4S/c1-13(2)10-24-20-26(25-14(3)15-5-4-8-23-11-15)19(12-27-20)17-9-16(21)6-7-18(17)22/h4-9,11-12H,1,10H2,2-3H3/b24-20-,25-14?.
What are the key properties of 4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?
4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 417.37 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 23826759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).