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

C17H16N2O6S — CID 139222065

IUPACdimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC1=C(C(=O)OC)C(C(=O)OC)N(c2nc3ccccc3s2)C1=O
InChIInChI=1S/C17H16N2O6S/c1-4-25-13-11(15(21)23-2)12(16(22)24-3)19(14(13)20)17-18-9-7-5-6-8-10(9)26-17/h5-8,12H,4H2,1-3H3
InChIKeyQTAARJHANJVAOC-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.65
Rot. Bonds5

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

dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (PubChem CID 139222065) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
PubChem CID139222065
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Namedimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC1=C(C(=O)OC)C(C(=O)OC)N(c2nc3ccccc3s2)C1=O
InChIInChI=1S/C17H16N2O6S/c1-4-25-13-11(15(21)23-2)12(16(22)24-3)19(14(13)20)17-18-9-7-5-6-8-10(9)26-17/h5-8,12H,4H2,1-3H3
InChIKeyQTAARJHANJVAOC-UHFFFAOYSA-N
XLogP1.65
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 139222059
methyl (2Z)-2-[1-(1,3-benzothiazol-2-yl)-4-(1-ethoxypropylidene)-5-oxopyrazolidin-3-ylidene]acetate
CID 7008253
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea
CID 23609690
1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58045266
1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 123425975
N-(1,3-benzothiazol-2-yl)-5-ethoxy-1-methyl-4-oxopyridine-2-carboxamide
CID 30859011
ethyl 1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate
CID 18721820
1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108608646
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1114284
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1112253

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (CID 139222065) is dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is CCOC1=C(C(=O)OC)C(C(=O)OC)N(c2nc3ccccc3s2)C1=O.
What is the InChIKey of dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is QTAARJHANJVAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-4-25-13-11(15(21)23-2)12(16(22)24-3)19(14(13)20)17-18-9-7-5-6-8-10(9)26-17/h5-8,12H,4H2,1-3H3.
What are the key properties of dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 376.39 g/mol, XLogP of 1.65, 5 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-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 139222065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).