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

C14H11BrN2O3S — CID 5431586

IUPACN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C\c2cc3c(cc2Br)OCO3)s1
InChIInChI=1S/C14H11BrN2O3S/c1-8-2-3-13(21-8)14(18)17-16-6-9-4-11-12(5-10(9)15)20-7-19-11/h2-6H,7H2,1H3,(H,17,18)/b16-6-
InChIKeyUELVREKRQSKZNC-SOFYXZRVSA-N
MW367.22 g/mol
LogP3.31
Rot. Bonds3

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

N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide (PubChem CID 5431586) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide
PubChem CID5431586
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC NameN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C\c2cc3c(cc2Br)OCO3)s1
InChIInChI=1S/C14H11BrN2O3S/c1-8-2-3-13(21-8)14(18)17-16-6-9-4-11-12(5-10(9)15)20-7-19-11/h2-6H,7H2,1H3,(H,17,18)/b16-6-
InChIKeyUELVREKRQSKZNC-SOFYXZRVSA-N
XLogP3.31
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.31
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

LASSBio-294
CID 9579598
N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908726
N'-(1,3-benzodioxol-5-ylmethylene)-3-methyl-2-thiophenecarbohydrazide
CID 6873436
N'-[(3-methyl-2-thienyl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 5416305
N'-(1,3-benzodioxol-5-ylmethylene)-2-thiophenecarbohydrazide
CID 6871769
N'-[(1E)-1-(1,3-benzodioxol-5-yl)ethylidene]thiophene-2-carbohydrazide
CID 9651223
5-bromo-N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-thiophenecarbohydrazide
CID 5431523
N'-[1-(5-bromo-2-thienyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5348234
N'-[(Z)-thiophen-2-ylmethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5390115
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide
CID 6895135
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide
CID 6873455
N'-[(thiophen-2-yl)methylidene]-2H-1,3-benzodioxole-5-carbohydrazide
CID 667591

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide (CID 5431586) is N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)N/N=C\c2cc3c(cc2Br)OCO3)s1.
What is the InChIKey of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide?
The InChIKey is UELVREKRQSKZNC-SOFYXZRVSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/c1-8-2-3-13(21-8)14(18)17-16-6-9-4-11-12(5-10(9)15)20-7-19-11/h2-6H,7H2,1H3,(H,17,18)/b16-6-.
What are the key properties of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide?
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide has a molecular weight of 367.22 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 5431586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).