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

C21H19ClN4O2S — CID 71730895

IUPAC3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
SMILESO=c1oc2nc(N3CCN(CCCl)CC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H19ClN4O2S/c22-7-8-25-9-11-26(12-10-25)18-6-5-14-13-15(21(27)28-19(14)24-18)20-23-16-3-1-2-4-17(16)29-20/h1-6,13H,7-12H2
InChIKeyQKVXTKBCXDNJJF-UHFFFAOYSA-N
MW426.93 g/mol
LogP3.83
Rot. Bonds4

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

3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one (PubChem CID 71730895) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
PubChem CID71730895
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
SMILESO=c1oc2nc(N3CCN(CCCl)CC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H19ClN4O2S/c22-7-8-25-9-11-26(12-10-25)18-6-5-14-13-15(21(27)28-19(14)24-18)20-23-16-3-1-2-4-17(16)29-20/h1-6,13H,7-12H2
InChIKeyQKVXTKBCXDNJJF-UHFFFAOYSA-N
XLogP3.83
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
CID 123221480
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
CID 71730247
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
CID 137366846
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
CID 3608615
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one
CID 136753014
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
5-(1,3-benzothiazol-2-yl)-11,11,15,15-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 21301885

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one (CID 71730895) is 3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one is O=c1oc2nc(N3CCN(CCCl)CC3)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The InChIKey is QKVXTKBCXDNJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c22-7-8-25-9-11-26(12-10-25)18-6-5-14-13-15(21(27)28-19(14)24-18)20-23-16-3-1-2-4-17(16)29-20/h1-6,13H,7-12H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one has a molecular weight of 426.93 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 71730895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).