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

C15H14N2O3S — CID 6883293

IUPACN-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccsc1/C=N/NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N2O3S/c1-10-4-7-21-14(10)9-16-17-15(18)11-2-3-12-13(8-11)20-6-5-19-12/h2-4,7-9H,5-6H2,1H3,(H,17,18)/b16-9+
InChIKeyTXKZEVWJSFXKFZ-CXUHLZMHSA-N
MW302.36 g/mol
LogP2.59
Rot. Bonds3

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

N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 6883293) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID6883293
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccsc1/C=N/NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N2O3S/c1-10-4-7-21-14(10)9-16-17-15(18)11-2-3-12-13(8-11)20-6-5-19-12/h2-4,7-9H,5-6H2,1H3,(H,17,18)/b16-9+
InChIKeyTXKZEVWJSFXKFZ-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

N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136661346
N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135550898
3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 910531
3-hydroxy-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 6911453
3-(dimethylamino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 5455221
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 3431071
N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 171978503
2,5-dimethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]furan-3-carboxamide
CID 5412705
3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3304451
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 3750911

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 6883293) is N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccsc1/C=N/NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is TXKZEVWJSFXKFZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-4-7-21-14(10)9-16-17-15(18)11-2-3-12-13(8-11)20-6-5-19-12/h2-4,7-9H,5-6H2,1H3,(H,17,18)/b16-9+.
What are the key properties of N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-(3-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)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 6883293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).