2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one

C16H16N4O4S — CID 137225703

IUPAC2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(C2COCC2/N=C2\NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C16H16N4O4S/c1-10-6-7-15(21)20(18-10)13-9-24-8-12(13)17-16-11-4-2-3-5-14(11)25(22,23)19-16/h2-7,12-13H,8-9H2,1H3,(H,17,19)
InChIKeyXWXUBOCGJLWDNN-UHFFFAOYSA-N
MW360.40 g/mol
LogP0.23
Rot. Bonds2

About 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one

2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one (PubChem CID 137225703) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one
PubChem CID137225703
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(C2COCC2/N=C2\NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C16H16N4O4S/c1-10-6-7-15(21)20(18-10)13-9-24-8-12(13)17-16-11-4-2-3-5-14(11)25(22,23)19-16/h2-7,12-13H,8-9H2,1H3,(H,17,19)
InChIKeyXWXUBOCGJLWDNN-UHFFFAOYSA-N
XLogP0.23
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one with MolForge

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Related Compounds

2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one
CID 137193701
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one
CID 137193674
N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137264784
N-cyclooctyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135935028
N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137264965
N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135996452
6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one
CID 137193658
N-[4-(3-methyl-6-oxopyridazin-1-yl)oxolan-3-yl]-1-benzofuran-2-carboxamide
CID 126938758
2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)oxolan-3-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 126938763
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
6-[[4-(3-methyl-6-oxopyridazin-1-yl)oxolan-3-yl]amino]pyridine-3-carbonitrile
CID 126938812
1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine
CID 137264519

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one (CID 137225703) is 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(C2COCC2/N=C2\NS(=O)(=O)c3ccccc32)n1.
What is the InChIKey of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one?
The InChIKey is XWXUBOCGJLWDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-10-6-7-15(21)20(18-10)13-9-24-8-12(13)17-16-11-4-2-3-5-14(11)25(22,23)19-16/h2-7,12-13H,8-9H2,1H3,(H,17,19).
What are the key properties of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one?
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one has a molecular weight of 360.40 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one is sourced from PubChem (CID 137225703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).