3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile

C20H11N3O2S — CID 2360887

IUPAC3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(=O)n3c(sc4ccccc43)c2C#N)cc1
InChIInChI=1S/C20H11N3O2S/c1-25-13-8-6-12(7-9-13)18-14(10-21)19(24)23-16-4-2-3-5-17(16)26-20(23)15(18)11-22/h2-9H,1H3
InChIKeyKBDKTXGLBAHVEG-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.93
Rot. Bonds2

About 3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile

3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile (PubChem CID 2360887) has the molecular formula C20H11N3O2S and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
PubChem CID2360887
Molecular FormulaC20H11N3O2S
Molecular Weight357.39 g/mol
Exact Mass357.06
IUPAC Name3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(=O)n3c(sc4ccccc43)c2C#N)cc1
InChIInChI=1S/C20H11N3O2S/c1-25-13-8-6-12(7-9-13)18-14(10-21)19(24)23-16-4-2-3-5-17(16)26-20(23)15(18)11-22/h2-9H,1H3
InChIKeyKBDKTXGLBAHVEG-UHFFFAOYSA-N
XLogP3.93
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile (CID 2360887) is 3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile is COc1ccc(-c2c(C#N)c(=O)n3c(sc4ccccc43)c2C#N)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The InChIKey is KBDKTXGLBAHVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O2S/c1-25-13-8-6-12(7-9-13)18-14(10-21)19(24)23-16-4-2-3-5-17(16)26-20(23)15(18)11-22/h2-9H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile has a molecular weight of 357.39 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-oxopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile is sourced from PubChem (CID 2360887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).