3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid

C19H16Cl2N4O3S — CID 146191093

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid
SMILESO=c1oc2nc(N3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.OCl
InChIInChI=1S/C19H15ClN4O2S.ClHO/c20-13-2-1-3-14-16(13)23-18(27-14)12-10-11-4-5-15(22-17(11)26-19(12)25)24-8-6-21-7-9-24;1-2/h1-5,10,21H,6-9H2;2H
InChIKeyJYHDRWATMZFBAP-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.66
Rot. Bonds2

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid

3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid (PubChem CID 146191093) has the molecular formula C19H16Cl2N4O3S and a molecular weight of 451.34 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid
PubChem CID146191093
Molecular FormulaC19H16Cl2N4O3S
Molecular Weight451.34 g/mol
Exact Mass450.03
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid
SMILESO=c1oc2nc(N3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.OCl
InChIInChI=1S/C19H15ClN4O2S.ClHO/c20-13-2-1-3-14-16(13)23-18(27-14)12-10-11-4-5-15(22-17(11)26-19(12)25)24-8-6-21-7-9-24;1-2/h1-5,10,21H,6-9H2;2H
InChIKeyJYHDRWATMZFBAP-UHFFFAOYSA-N
XLogP3.66
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid (CID 146191093) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid is O=c1oc2nc(N3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.OCl.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid?
The InChIKey is JYHDRWATMZFBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S.ClHO/c20-13-2-1-3-14-16(13)23-18(27-14)12-10-11-4-5-15(22-17(11)26-19(12)25)24-8-6-21-7-9-24;1-2/h1-5,10,21H,6-9H2;2H.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid has a molecular weight of 451.34 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;hypochlorous acid is sourced from PubChem (CID 146191093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).