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

C20H17ClN4O2S — CID 71730896

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
SMILESCN1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1
InChIInChI=1S/C20H17ClN4O2S/c1-24-7-9-25(10-8-24)16-6-5-12-11-13(20(26)27-18(12)22-16)19-23-17-14(21)3-2-4-15(17)28-19/h2-6,11H,7-10H2,1H3
InChIKeyUPLNJBCPADXPTR-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.87
Rot. Bonds2

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

3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one (PubChem CID 71730896) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
PubChem CID71730896
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
SMILESCN1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1
InChIInChI=1S/C20H17ClN4O2S/c1-24-7-9-25(10-8-24)16-6-5-12-11-13(20(26)27-18(12)22-16)19-23-17-14(21)3-2-4-15(17)28-19/h2-6,11H,7-10H2,1H3
InChIKeyUPLNJBCPADXPTR-UHFFFAOYSA-N
XLogP3.87
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.87
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-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one (CID 71730896) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-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-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one is CN1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
The InChIKey is UPLNJBCPADXPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-24-7-9-25(10-8-24)16-6-5-12-11-13(20(26)27-18(12)22-16)19-23-17-14(21)3-2-4-15(17)28-19/h2-6,11H,7-10H2,1H3.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one has a molecular weight of 412.90 g/mol, XLogP of 3.87, 2 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-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 71730896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).