5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide

C13H8BrClN2O3S — CID 5431523

IUPAC5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1ccc(Br)s1
InChIInChI=1S/C13H8BrClN2O3S/c14-12-2-1-11(21-12)13(18)17-16-5-7-3-9-10(4-8(7)15)20-6-19-9/h1-5H,6H2,(H,17,18)/b16-5-
InChIKeyUIAAZOHQFCADIT-BNCCVWRVSA-N
MW387.64 g/mol
LogP3.66
Rot. Bonds3

About 5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide

5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide (PubChem CID 5431523) has the molecular formula C13H8BrClN2O3S and a molecular weight of 387.64 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
PubChem CID5431523
Molecular FormulaC13H8BrClN2O3S
Molecular Weight387.64 g/mol
Exact Mass385.91
IUPAC Name5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1ccc(Br)s1
InChIInChI=1S/C13H8BrClN2O3S/c14-12-2-1-11(21-12)13(18)17-16-5-7-3-9-10(4-8(7)15)20-6-19-9/h1-5H,6H2,(H,17,18)/b16-5-
InChIKeyUIAAZOHQFCADIT-BNCCVWRVSA-N
XLogP3.66
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.64
LogP ≤ 53.66
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

N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-thiophenecarbohydrazide
CID 7334186
N'-(1,3-benzodioxol-5-ylmethylene)-3-methyl-2-thiophenecarbohydrazide
CID 6873436
N'-(1,3-benzodioxol-5-ylmethylene)-3,4-dichloro-1-benzothiophene-2-carbohydrazide
CID 6873473
3-bromo-N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]benzohydrazide
CID 6872756
N'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-5-methyl-2-thiophenecarbohydrazide
CID 5431586
N'-(1,3-benzodioxol-5-ylmethylene)-2-thiophenecarbohydrazide
CID 6871769
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide
CID 6873455
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide
CID 6874904
N'~2~-[(6-Chloro-1,3-benzodioxol-5-YL)methylene]-5-fluoro-2-thiophenecarbohydrazide
CID 155881785
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide
CID 171133996
N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide
CID 773959
CID 831797
CID 831797

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide (CID 5431523) is 5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide is O=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is UIAAZOHQFCADIT-BNCCVWRVSA-N. The full InChI is InChI=1S/C13H8BrClN2O3S/c14-12-2-1-11(21-12)13(18)17-16-5-7-3-9-10(4-8(7)15)20-6-19-9/h1-5H,6H2,(H,17,18)/b16-5-.
What are the key properties of 5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 387.64 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 5431523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).