3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C17H16N2O4S — CID 950941

IUPAC3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1nc2ccccc2s1
InChIInChI=1S/C17H16N2O4S/c20-14-11(15(21)23-17(22-14)8-4-1-5-9-17)10-18-16-19-12-6-2-3-7-13(12)24-16/h2-3,6-7,10H,1,4-5,8-9H2,(H,18,19)
InChIKeyUBKVONOIODYZOQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.35
Rot. Bonds2

About 3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 950941) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID950941
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1nc2ccccc2s1
InChIInChI=1S/C17H16N2O4S/c20-14-11(15(21)23-17(22-14)8-4-1-5-9-17)10-18-16-19-12-6-2-3-7-13(12)24-16/h2-3,6-7,10H,1,4-5,8-9H2,(H,18,19)
InChIKeyUBKVONOIODYZOQ-UHFFFAOYSA-N
XLogP3.35
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
CID 877267
N-(1,3-benzothiazol-2-yl)-2-(1-hydroxycyclohexyl)acetamide
CID 111536402
2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one
CID 76554065
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide
CID 115443740
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916
N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide
CID 168539748
2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 104677484
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695776
2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 30395254
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid
CID 64890029

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 950941) is 3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is O=C1OC2(CCCCC2)OC(=O)C1=CNc1nc2ccccc2s1.
What is the InChIKey of 3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is UBKVONOIODYZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-14-11(15(21)23-17(22-14)8-4-1-5-9-17)10-18-16-19-12-6-2-3-7-13(12)24-16/h2-3,6-7,10H,1,4-5,8-9H2,(H,18,19).
What are the key properties of 3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 344.39 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 950941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).