3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one

C21H19ClN4O2S — CID 71731025

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
SMILESCCN1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1
InChIInChI=1S/C21H19ClN4O2S/c1-2-25-8-10-26(11-9-25)17-7-6-13-12-14(21(27)28-19(13)23-17)20-24-18-15(22)4-3-5-16(18)29-20/h3-7,12H,2,8-11H2,1H3
InChIKeyGPRDQMSNENVDCR-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.26
Rot. Bonds3

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one (PubChem CID 71731025) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
PubChem CID71731025
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
SMILESCCN1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1
InChIInChI=1S/C21H19ClN4O2S/c1-2-25-8-10-26(11-9-25)17-7-6-13-12-14(21(27)28-19(13)23-17)20-24-18-15(22)4-3-5-16(18)29-20/h3-7,12H,2,8-11H2,1H3
InChIKeyGPRDQMSNENVDCR-UHFFFAOYSA-N
XLogP4.26
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one (CID 71731025) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one is CCN1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
The InChIKey is GPRDQMSNENVDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-2-25-8-10-26(11-9-25)17-7-6-13-12-14(21(27)28-19(13)23-17)20-24-18-15(22)4-3-5-16(18)29-20/h3-7,12H,2,8-11H2,1H3.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one has a molecular weight of 426.93 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 71731025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).