N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide

C13H8ClFN2O3S — CID 155881785

IUPACN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccc(F)s1
InChIInChI=1S/C13H8ClFN2O3S/c14-8-4-10-9(19-6-20-10)3-7(8)5-16-17-13(18)11-1-2-12(15)21-11/h1-5H,6H2,(H,17,18)/b16-5+
InChIKeyFQBATEDCUXPCLR-FZSIALSZSA-N
MW326.74 g/mol
LogP3.03
Rot. Bonds3

About N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide

N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide (PubChem CID 155881785) has the molecular formula C13H8ClFN2O3S and a molecular weight of 326.74 g/mol. Its IUPAC name is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide
PubChem CID155881785
Molecular FormulaC13H8ClFN2O3S
Molecular Weight326.74 g/mol
Exact Mass325.99
IUPAC NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccc(F)s1
InChIInChI=1S/C13H8ClFN2O3S/c14-8-4-10-9(19-6-20-10)3-7(8)5-16-17-13(18)11-1-2-12(15)21-11/h1-5H,6H2,(H,17,18)/b16-5+
InChIKeyFQBATEDCUXPCLR-FZSIALSZSA-N
XLogP3.03
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.03
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-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-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

LASSBio-294
CID 9579598
N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908726
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
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-3-chloro-6-methoxy-1-benzothiophene-2-carbohydrazide
CID 5334997
3,6-dichloro-N-(piperonylideneamino)benzothiophene-2-carboxamide
CID 5340690
N'-(1,3-benzodioxol-5-ylmethylene)-2-thiophenecarbohydrazide
CID 6871769
5-bromo-N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-thiophenecarbohydrazide
CID 5431523
N'-[(Z)-thiophen-2-ylmethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5390115
N'-(1,3-benzodioxol-5-ylmethylene)-3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 5334716
N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-3-fluorobenzohydrazide
CID 9585639

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide?
The IUPAC name of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide (CID 155881785) is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide is O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccc(F)s1.
What is the InChIKey of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide?
The InChIKey is FQBATEDCUXPCLR-FZSIALSZSA-N. The full InChI is InChI=1S/C13H8ClFN2O3S/c14-8-4-10-9(19-6-20-10)3-7(8)5-16-17-13(18)11-1-2-12(15)21-11/h1-5H,6H2,(H,17,18)/b16-5+.
What are the key properties of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide?
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide has a molecular weight of 326.74 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-fluorothiophene-2-carboxamide is sourced from PubChem (CID 155881785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).