4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine

C21H20BrN3O3S — CID 2364898

IUPAC4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(Br)cc2)n1N=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20BrN3O3S/c1-26-9-8-23-21-25(18(14-29-21)16-3-5-17(22)6-4-16)24-13-15-2-7-19-20(12-15)28-11-10-27-19/h2-7,12-14H,8-11H2,1H3/b23-21-,24-13?
InChIKeyJUIUPNDCXOILDD-NYHUNQEVSA-N
MW474.38 g/mol
LogP4.18
Rot. Bonds6

About 4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine

4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine (PubChem CID 2364898) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
PubChem CID2364898
Molecular FormulaC21H20BrN3O3S
Molecular Weight474.38 g/mol
Exact Mass473.04
IUPAC Name4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(Br)cc2)n1N=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20BrN3O3S/c1-26-9-8-23-21-25(18(14-29-21)16-3-5-17(22)6-4-16)24-13-15-2-7-19-20(12-15)28-11-10-27-19/h2-7,12-14H,8-11H2,1H3/b23-21-,24-13?
InChIKeyJUIUPNDCXOILDD-NYHUNQEVSA-N
XLogP4.18
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 6904700
4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 135849485
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23824107
6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2370050
(Z)-N-(2-methoxyethyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7975500
(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine
CID 6904272
3-[(2-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2448034
4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 7975619
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
CID 2401844
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine
CID 3927891
N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2366125
(E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6904251

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine (CID 2364898) is 4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(Br)cc2)n1N=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The InChIKey is JUIUPNDCXOILDD-NYHUNQEVSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c1-26-9-8-23-21-25(18(14-29-21)16-3-5-17(22)6-4-16)24-13-15-2-7-19-20(12-15)28-11-10-27-19/h2-7,12-14H,8-11H2,1H3/b23-21-,24-13?.
What are the key properties of 4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine has a molecular weight of 474.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2364898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).