N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C14H12N2O3S — CID 5416305

IUPACN-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3S/c1-9-4-5-20-13(9)7-15-16-14(17)10-2-3-11-12(6-10)19-8-18-11/h2-7H,8H2,1H3,(H,16,17)/b15-7-
InChIKeyVHBFOLKTZOKSCA-CHHVJCJISA-N
MW288.33 g/mol
LogP2.55
Rot. Bonds3

About N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 5416305) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID5416305
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC NameN-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3S/c1-9-4-5-20-13(9)7-15-16-14(17)10-2-3-11-12(6-10)19-8-18-11/h2-7H,8H2,1H3,(H,16,17)/b15-7-
InChIKeyVHBFOLKTZOKSCA-CHHVJCJISA-N
XLogP2.55
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.55
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'-benzylidene-1,3-benzodioxole-5-carbohydrazide
CID 6872189
N'-(3-methoxybenzylidene)-2-thiophenecarbohydrazide
CID 6880401
N'-(4-hydroxy-3-methoxybenzylidene)-2-thiophenecarbohydrazide
CID 135641355
N'-[(E)-(5-methylthiophen-2-yl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883074
N'-[(E)-(3-methylthiophen-2-yl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883293
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
3,4,5-triethoxy-N'-(3-thienylmethylene)benzohydrazide
CID 6873899
N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6870698
N'-(Benzo[d][1,3]dioxol-5-ylmethylene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9568251

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 5416305) is N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is Cc1ccsc1/C=N\NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VHBFOLKTZOKSCA-CHHVJCJISA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-4-5-20-13(9)7-15-16-14(17)10-2-3-11-12(6-10)19-8-18-11/h2-7H,8H2,1H3,(H,16,17)/b15-7-.
What are the key properties of N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 288.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5416305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).