N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

C18H13BrN2O3S — CID 2866199

IUPACN-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1cc(Br)cs1)C1COc2cc3ccccc3cc2O1
InChIInChI=1S/C18H13BrN2O3S/c19-13-7-14(25-10-13)8-20-21-18(22)17-9-23-15-5-11-3-1-2-4-12(11)6-16(15)24-17/h1-8,10,17H,9H2,(H,21,22)
InChIKeyQLSOBSCREFZJJT-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.95
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (PubChem CID 2866199) has the molecular formula C18H13BrN2O3S and a molecular weight of 417.28 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
PubChem CID2866199
Molecular FormulaC18H13BrN2O3S
Molecular Weight417.28 g/mol
Exact Mass415.98
IUPAC NameN-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1cc(Br)cs1)C1COc2cc3ccccc3cc2O1
InChIInChI=1S/C18H13BrN2O3S/c19-13-7-14(25-10-13)8-20-21-18(22)17-9-23-15-5-11-3-1-2-4-12(11)6-16(15)24-17/h1-8,10,17H,9H2,(H,21,22)
InChIKeyQLSOBSCREFZJJT-UHFFFAOYSA-N
XLogP3.95
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.95
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'}

Analyze N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6061296
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 3810590
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135643712
(3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135852251
(3R)-N-(pyridin-3-ylmethylideneamino)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 869809
(3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 39858134
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 136914416
N-[(E)-(4-bromothiophen-2-yl)methylideneamino]cyclopropanecarboxamide
CID 42995239
(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)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135643352
(3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 95180978

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (CID 2866199) is N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is O=C(NN=Cc1cc(Br)cs1)C1COc2cc3ccccc3cc2O1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The InChIKey is QLSOBSCREFZJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S/c19-13-7-14(25-10-13)8-20-21-18(22)17-9-23-15-5-11-3-1-2-4-12(11)6-16(15)24-17/h1-8,10,17H,9H2,(H,21,22).
What are the key properties of N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide has a molecular weight of 417.28 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is sourced from PubChem (CID 2866199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).