(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H14Br2N2O4 — CID 5439569

IUPAC(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1c(Br)cc(Br)cc1/C=N\NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H14Br2N2O4/c1-23-16-10(6-11(18)7-12(16)19)8-20-21-17(22)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15H,9H2,1H3,(H,21,22)/b20-8-/t15-/m0/s1
InChIKeyQNIPFKANCXOCLW-DZWVFDFXSA-N
MW470.12 g/mol
LogP3.51
Rot. Bonds4

About (3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 5439569) has the molecular formula C17H14Br2N2O4 and a molecular weight of 470.12 g/mol. Its IUPAC name is (3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID5439569
Molecular FormulaC17H14Br2N2O4
Molecular Weight470.12 g/mol
Exact Mass467.93
IUPAC Name(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1c(Br)cc(Br)cc1/C=N\NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H14Br2N2O4/c1-23-16-10(6-11(18)7-12(16)19)8-20-21-17(22)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15H,9H2,1H3,(H,21,22)/b20-8-/t15-/m0/s1
InChIKeyQNIPFKANCXOCLW-DZWVFDFXSA-N
XLogP3.51
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.12
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850014
(3S)-N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238606
(3R)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850013
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135643352
(3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135852251
(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1040202
(3R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1274759
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135683873
(3R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851669
[2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 25251508
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 5439569) is (3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1c(Br)cc(Br)cc1/C=N\NC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QNIPFKANCXOCLW-DZWVFDFXSA-N. The full InChI is InChI=1S/C17H14Br2N2O4/c1-23-16-10(6-11(18)7-12(16)19)8-20-21-17(22)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15H,9H2,1H3,(H,21,22)/b20-8-/t15-/m0/s1.
What are the key properties of (3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 470.12 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 5439569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).