dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate

C16H14N2O6S — CID 139222059

IUPACdimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(OC)C(=O)N(c2nc3ccccc3s2)C1C(=O)OC
InChIInChI=1S/C16H14N2O6S/c1-22-12-10(14(20)23-2)11(15(21)24-3)18(13(12)19)16-17-8-6-4-5-7-9(8)25-16/h4-7,11H,1-3H3
InChIKeyXUFSDZSRFDAMMT-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.26
Rot. Bonds4

About dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate

dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (PubChem CID 139222059) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
PubChem CID139222059
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Namedimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(OC)C(=O)N(c2nc3ccccc3s2)C1C(=O)OC
InChIInChI=1S/C16H14N2O6S/c1-22-12-10(14(20)23-2)11(15(21)24-3)18(13(12)19)16-17-8-6-4-5-7-9(8)25-16/h4-7,11H,1-3H3
InChIKeyXUFSDZSRFDAMMT-UHFFFAOYSA-N
XLogP1.26
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 139222065
1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 123425975
1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58045266
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-one
CID 70624053
methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 136589227
methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate
CID 122208667
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 41033316
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907
(4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6037284
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
CID 121109264

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (CID 139222059) is dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is COC(=O)C1=C(OC)C(=O)N(c2nc3ccccc3s2)C1C(=O)OC.
What is the InChIKey of dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is XUFSDZSRFDAMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-22-12-10(14(20)23-2)11(15(21)24-3)18(13(12)19)16-17-8-6-4-5-7-9(8)25-16/h4-7,11H,1-3H3.
What are the key properties of dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 362.36 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 139222059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).