3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine

C19H15Cl2N3O2S — CID 3927891

IUPAC3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15Cl2N3O2S/c1-2-22-19-24(16(10-27-19)13-4-5-14(20)15(21)8-13)23-9-12-3-6-17-18(7-12)26-11-25-17/h3-10H,2,11H2,1H3/b22-19-,23-9?
InChIKeyUQZDMROIHPKMNF-SWKSTHDPSA-N
MW420.32 g/mol
LogP5.05
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine

3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine (PubChem CID 3927891) has the molecular formula C19H15Cl2N3O2S and a molecular weight of 420.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine
PubChem CID3927891
Molecular FormulaC19H15Cl2N3O2S
Molecular Weight420.32 g/mol
Exact Mass419.03
IUPAC Name3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15Cl2N3O2S/c1-2-22-19-24(16(10-27-19)13-4-5-14(20)15(21)8-13)23-9-12-3-6-17-18(7-12)26-11-25-17/h3-10H,2,11H2,1H3/b22-19-,23-9?
InChIKeyUQZDMROIHPKMNF-SWKSTHDPSA-N
XLogP5.05
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 55.05
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 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine (CID 3927891) is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1N=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine?
The InChIKey is UQZDMROIHPKMNF-SWKSTHDPSA-N. The full InChI is InChI=1S/C19H15Cl2N3O2S/c1-2-22-19-24(16(10-27-19)13-4-5-14(20)15(21)8-13)23-9-12-3-6-17-18(7-12)26-11-25-17/h3-10H,2,11H2,1H3/b22-19-,23-9?.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine?
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine has a molecular weight of 420.32 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine is sourced from PubChem (CID 3927891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).