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

C26H21ClN4O3S — CID 71730897

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
SMILESO=c1oc2nc(N3CCN(Cc4ccccc4O)CC3)ccc2cc1-c1nc2c(Cl)cccc2s1
InChIInChI=1S/C26H21ClN4O3S/c27-19-5-3-7-21-23(19)29-25(35-21)18-14-16-8-9-22(28-24(16)34-26(18)33)31-12-10-30(11-13-31)15-17-4-1-2-6-20(17)32/h1-9,14,32H,10-13,15H2
InChIKeyGFMPXGSGBRHPCR-UHFFFAOYSA-N
MW505.00 g/mol
LogP5.15
Rot. Bonds4

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

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one (PubChem CID 71730897) has the molecular formula C26H21ClN4O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
PubChem CID71730897
Molecular FormulaC26H21ClN4O3S
Molecular Weight505.00 g/mol
Exact Mass504.10
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
SMILESO=c1oc2nc(N3CCN(Cc4ccccc4O)CC3)ccc2cc1-c1nc2c(Cl)cccc2s1
InChIInChI=1S/C26H21ClN4O3S/c27-19-5-3-7-21-23(19)29-25(35-21)18-14-16-8-9-22(28-24(16)34-26(18)33)31-12-10-30(11-13-31)15-17-4-1-2-6-20(17)32/h1-9,14,32H,10-13,15H2
InChIKeyGFMPXGSGBRHPCR-UHFFFAOYSA-N
XLogP5.15
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one (CID 71730897) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-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-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one is O=c1oc2nc(N3CCN(Cc4ccccc4O)CC3)ccc2cc1-c1nc2c(Cl)cccc2s1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The InChIKey is GFMPXGSGBRHPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S/c27-19-5-3-7-21-23(19)29-25(35-21)18-14-16-8-9-22(28-24(16)34-26(18)33)31-12-10-30(11-13-31)15-17-4-1-2-6-20(17)32/h1-9,14,32H,10-13,15H2.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one has a molecular weight of 505.00 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 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-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 71730897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).