N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H14N2O3S — CID 6883074

IUPACN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H14N2O3S/c1-10-2-4-12(21-10)9-16-17-15(18)11-3-5-13-14(8-11)20-7-6-19-13/h2-5,8-9H,6-7H2,1H3,(H,17,18)/b16-9+
InChIKeyIGIZYZMHUYYVJM-CXUHLZMHSA-N
MW302.36 g/mol
LogP2.59
Rot. Bonds3

About N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 6883074) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID6883074
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H14N2O3S/c1-10-2-4-12(21-10)9-16-17-15(18)11-3-5-13-14(8-11)20-7-6-19-13/h2-5,8-9H,6-7H2,1H3,(H,17,18)/b16-9+
InChIKeyIGIZYZMHUYYVJM-CXUHLZMHSA-N
XLogP2.59
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.59
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'-(3-methoxybenzylidene)-2-thiophenecarbohydrazide
CID 6880401
N'-(4-hydroxy-3-methoxybenzylidene)-2-thiophenecarbohydrazide
CID 135641355
N-[(E)-1-benzothiophen-2-ylmethylideneamino]-3,4,5-trimethoxybenzamide
CID 145985329
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'-(1,3-benzodioxol-5-ylmethylene)-3-methyl-2-thiophenecarbohydrazide
CID 6873436
3,4,5-triethoxy-N'-(3-thienylmethylene)benzohydrazide
CID 6873899
N'-[3-(benzyloxy)benzylidene]-2-thiophenecarbohydrazide
CID 9579820
3,4,5-trimethoxy-N'-[(2-methyl-3-thienyl)methylene]benzohydrazide
CID 5342152
N'-[(3-methyl-2-thienyl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 5416305
N'-(1,3-benzodioxol-5-ylmethylene)-2-thiophenecarbohydrazide
CID 6871769

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 6883074) is N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is IGIZYZMHUYYVJM-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-2-4-12(21-10)9-16-17-15(18)11-3-5-13-14(8-11)20-7-6-19-13/h2-5,8-9H,6-7H2,1H3,(H,17,18)/b16-9+.
What are the key properties of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 302.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 6883074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).