ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate

C21H21NO4S — CID 71480671

IUPACethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate
SMILESCCOC(=O)C1=CCC2(c3ccccc3)c3cc(C)ccc3S(=O)(=O)N2C1
InChIInChI=1S/C21H21NO4S/c1-3-26-20(23)16-11-12-21(17-7-5-4-6-8-17)18-13-15(2)9-10-19(18)27(24,25)22(21)14-16/h4-11,13H,3,12,14H2,1-2H3
InChIKeyAHKUSOIJNZEYFZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.14
Rot. Bonds3

About ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate

ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate (PubChem CID 71480671) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate
PubChem CID71480671
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Nameethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate
SMILESCCOC(=O)C1=CCC2(c3ccccc3)c3cc(C)ccc3S(=O)(=O)N2C1
InChIInChI=1S/C21H21NO4S/c1-3-26-20(23)16-11-12-21(17-7-5-4-6-8-17)18-13-15(2)9-10-19(18)27(24,25)22(21)14-16/h4-11,13H,3,12,14H2,1-2H3
InChIKeyAHKUSOIJNZEYFZ-UHFFFAOYSA-N
XLogP3.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate?
The IUPAC name of ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate (CID 71480671) is ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate?
The canonical SMILES for ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate is CCOC(=O)C1=CCC2(c3ccccc3)c3cc(C)ccc3S(=O)(=O)N2C1.
What is the InChIKey of ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate?
The InChIKey is AHKUSOIJNZEYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-3-26-20(23)16-11-12-21(17-7-5-4-6-8-17)18-13-15(2)9-10-19(18)27(24,25)22(21)14-16/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate?
ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate is sourced from PubChem (CID 71480671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).