N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine

C27H25N3O3S — CID 23847728

IUPACN-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccccc1-c1cs/c(=N\Cc2ccccc2)n1N=C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H25N3O3S/c1-19(21-12-13-25-26(16-21)33-15-14-32-25)29-30-23(22-10-6-7-11-24(22)31-2)18-34-27(30)28-17-20-8-4-3-5-9-20/h3-13,16,18H,14-15,17H2,1-2H3/b28-27-,29-19?
InChIKeyHZKPIOJZBIMTTC-AIBGTVEISA-N
MW471.58 g/mol
LogP5.37
Rot. Bonds6

About N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine

N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23847728) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23847728
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC NameN-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccccc1-c1cs/c(=N\Cc2ccccc2)n1N=C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H25N3O3S/c1-19(21-12-13-25-26(16-21)33-15-14-32-25)29-30-23(22-10-6-7-11-24(22)31-2)18-34-27(30)28-17-20-8-4-3-5-9-20/h3-13,16,18H,14-15,17H2,1-2H3/b28-27-,29-19?
InChIKeyHZKPIOJZBIMTTC-AIBGTVEISA-N
XLogP5.37
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine (CID 23847728) is N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine is COc1ccccc1-c1cs/c(=N\Cc2ccccc2)n1N=C(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is HZKPIOJZBIMTTC-AIBGTVEISA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-19(21-12-13-25-26(16-21)33-15-14-32-25)29-30-23(22-10-6-7-11-24(22)31-2)18-34-27(30)28-17-20-8-4-3-5-9-20/h3-13,16,18H,14-15,17H2,1-2H3/b28-27-,29-19?.
What are the key properties of N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine?
N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 471.58 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23847728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).