3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine

C19H16BrN3O2S — CID 23770546

IUPAC3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2Br)n1N=C(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16BrN3O2S/c1-12(13-7-8-17-18(9-13)25-11-24-17)22-23-16(10-26-19(23)21-2)14-5-3-4-6-15(14)20/h3-10H,11H2,1-2H3/b21-19-,22-12?
InChIKeyFIWFUBOLNIRKFH-UCTLZQNBSA-N
MW430.33 g/mol
LogP4.51
Rot. Bonds3

About 3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine

3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine (PubChem CID 23770546) has the molecular formula C19H16BrN3O2S and a molecular weight of 430.33 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine
PubChem CID23770546
Molecular FormulaC19H16BrN3O2S
Molecular Weight430.33 g/mol
Exact Mass429.01
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2Br)n1N=C(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16BrN3O2S/c1-12(13-7-8-17-18(9-13)25-11-24-17)22-23-16(10-26-19(23)21-2)14-5-3-4-6-15(14)20/h3-10H,11H2,1-2H3/b21-19-,22-12?
InChIKeyFIWFUBOLNIRKFH-UCTLZQNBSA-N
XLogP4.51
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.51
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-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine (CID 23770546) is 3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccccc2Br)n1N=C(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine?
The InChIKey is FIWFUBOLNIRKFH-UCTLZQNBSA-N. The full InChI is InChI=1S/C19H16BrN3O2S/c1-12(13-7-8-17-18(9-13)25-11-24-17)22-23-16(10-26-19(23)21-2)14-5-3-4-6-15(14)20/h3-10H,11H2,1-2H3/b21-19-,22-12?.
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine?
3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine has a molecular weight of 430.33 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23770546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).