dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate

C12H11NO6S — CID 170682193

IUPACdimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H11NO6S/c1-18-11(14)9(12(15)19-2)10-7-5-3-4-6-8(7)20(16,17)13-10/h3-6,13H,1-2H3
InChIKeyBGIGSPKTNMKBMD-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.04
Rot. Bonds2

About dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate

dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate (PubChem CID 170682193) has the molecular formula C12H11NO6S and a molecular weight of 297.29 g/mol. Its IUPAC name is dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate
PubChem CID170682193
Molecular FormulaC12H11NO6S
Molecular Weight297.29 g/mol
Exact Mass297.03
IUPAC Namedimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H11NO6S/c1-18-11(14)9(12(15)19-2)10-7-5-3-4-6-8(7)20(16,17)13-10/h3-6,13H,1-2H3
InChIKeyBGIGSPKTNMKBMD-UHFFFAOYSA-N
XLogP0.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate
CID 170682202
acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)
CID 172774685
CID 67677158
CID 67677158
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate?
The IUPAC name of dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate (CID 170682193) is dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate?
The canonical SMILES for dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate is COC(=O)C(C(=O)OC)=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate?
The InChIKey is BGIGSPKTNMKBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6S/c1-18-11(14)9(12(15)19-2)10-7-5-3-4-6-8(7)20(16,17)13-10/h3-6,13H,1-2H3.
What are the key properties of dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate?
dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate has a molecular weight of 297.29 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate is sourced from PubChem (CID 170682193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).