dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate

C13H11NO4S2 — CID 70492967

IUPACdimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
SMILESCOC(=O)C=C(Sc1nc2ccccc2s1)C(=O)OC
InChIInChI=1S/C13H11NO4S2/c1-17-11(15)7-10(12(16)18-2)20-13-14-8-5-3-4-6-9(8)19-13/h3-7H,1-2H3
InChIKeyVURPYCYSBIUFEA-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.62
Rot. Bonds4

About dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate

dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate (PubChem CID 70492967) has the molecular formula C13H11NO4S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
PubChem CID70492967
Molecular FormulaC13H11NO4S2
Molecular Weight309.37 g/mol
Exact Mass309.01
IUPAC Namedimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
SMILESCOC(=O)C=C(Sc1nc2ccccc2s1)C(=O)OC
InChIInChI=1S/C13H11NO4S2/c1-17-11(15)7-10(12(16)18-2)20-13-14-8-5-3-4-6-9(8)19-13/h3-7H,1-2H3
InChIKeyVURPYCYSBIUFEA-UHFFFAOYSA-N
XLogP2.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate
CID 168566757
sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate
CID 24808866
methyl (Z)-3-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enoate
CID 132518588
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate
CID 673247
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate
CID 53242492
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948
dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
CID 168567823

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate?
The IUPAC name of dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate (CID 70492967) is dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate.
What is the SMILES notation for dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate?
The canonical SMILES for dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate is COC(=O)C=C(Sc1nc2ccccc2s1)C(=O)OC.
What is the InChIKey of dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate?
The InChIKey is VURPYCYSBIUFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S2/c1-17-11(15)7-10(12(16)18-2)20-13-14-8-5-3-4-6-9(8)19-13/h3-7H,1-2H3.
What are the key properties of dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate?
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate has a molecular weight of 309.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate is sourced from PubChem (CID 70492967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).