dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate

C21H17NO5S — CID 135032819

IUPACdimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)c3cccc4cccc2c34)N2CSCC12
InChIInChI=1S/C21H17NO5S/c1-26-19(24)16-14-9-28-10-22(14)21(17(16)20(25)27-2)13-8-4-6-11-5-3-7-12(15(11)13)18(21)23/h3-8,14H,9-10H2,1-2H3
InChIKeyUBZWFQDQGLUNIF-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.26
Rot. Bonds2

About dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate

dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate (PubChem CID 135032819) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate
PubChem CID135032819
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Namedimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)c3cccc4cccc2c34)N2CSCC12
InChIInChI=1S/C21H17NO5S/c1-26-19(24)16-14-9-28-10-22(14)21(17(16)20(25)27-2)13-8-4-6-11-5-3-7-12(15(11)13)18(21)23/h3-8,14H,9-10H2,1-2H3
InChIKeyUBZWFQDQGLUNIF-UHFFFAOYSA-N
XLogP2.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate?
The IUPAC name of dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate (CID 135032819) is dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate?
The canonical SMILES for dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(=O)c3cccc4cccc2c34)N2CSCC12.
What is the InChIKey of dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate?
The InChIKey is UBZWFQDQGLUNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-26-19(24)16-14-9-28-10-22(14)21(17(16)20(25)27-2)13-8-4-6-11-5-3-7-12(15(11)13)18(21)23/h3-8,14H,9-10H2,1-2H3.
What are the key properties of dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate?
dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate has a molecular weight of 395.44 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate is sourced from PubChem (CID 135032819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).