1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone

C14H13N3O3S — CID 73347941

IUPAC1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N/N=C/c2cccc3c2OCO3)nc1C
InChIInChI=1S/C14H13N3O3S/c1-8-13(9(2)18)21-14(16-8)17-15-6-10-4-3-5-11-12(10)20-7-19-11/h3-6H,7H2,1-2H3,(H,16,17)/b15-6+
InChIKeyVIVKMRRNLSXCDL-GIDUJCDVSA-N
MW303.34 g/mol
LogP2.83
Rot. Bonds4

About 1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 73347941) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID73347941
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N/N=C/c2cccc3c2OCO3)nc1C
InChIInChI=1S/C14H13N3O3S/c1-8-13(9(2)18)21-14(16-8)17-15-6-10-4-3-5-11-12(10)20-7-19-11/h3-6H,7H2,1-2H3,(H,16,17)/b15-6+
InChIKeyVIVKMRRNLSXCDL-GIDUJCDVSA-N
XLogP2.83
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 73347941) is 1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(N/N=C/c2cccc3c2OCO3)nc1C.
What is the InChIKey of 1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is VIVKMRRNLSXCDL-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-8-13(9(2)18)21-14(16-8)17-15-6-10-4-3-5-11-12(10)20-7-19-11/h3-6H,7H2,1-2H3,(H,16,17)/b15-6+.
What are the key properties of 1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 303.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 73347941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).