5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene

C22H10N8OS — CID 155147699

IUPAC5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene
SMILESc1ccc2c(c1)nc1oc3nc(-c4ncc5c(n4)nc4sc6ccccc6n45)cnc3n12
InChIInChI=1S/C22H10N8OS/c1-2-6-13-11(5-1)26-21-30(13)19-20(31-21)25-12(9-24-19)17-23-10-15-18(27-17)28-22-29(15)14-7-3-4-8-16(14)32-22/h1-10H
InChIKeyGJQFULUCSRZJJC-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.50
Rot. Bonds1

About 5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene

5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene (PubChem CID 155147699) has the molecular formula C22H10N8OS and a molecular weight of 434.44 g/mol. Its IUPAC name is 5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene.

Molecular Properties

Compound Name5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene
PubChem CID155147699
Molecular FormulaC22H10N8OS
Molecular Weight434.44 g/mol
Exact Mass434.07
IUPAC Name5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene
SMILESc1ccc2c(c1)nc1oc3nc(-c4ncc5c(n4)nc4sc6ccccc6n45)cnc3n12
InChIInChI=1S/C22H10N8OS/c1-2-6-13-11(5-1)26-21-30(13)19-20(31-21)25-12(9-24-19)17-23-10-15-18(27-17)28-22-29(15)14-7-3-4-8-16(14)32-22/h1-10H
InChIKeyGJQFULUCSRZJJC-UHFFFAOYSA-N
XLogP4.50
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?
The IUPAC name of 5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene (CID 155147699) is 5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene.
What is the SMILES notation for 5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?
The canonical SMILES for 5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene is c1ccc2c(c1)nc1oc3nc(-c4ncc5c(n4)nc4sc6ccccc6n45)cnc3n12.
What is the InChIKey of 5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?
The InChIKey is GJQFULUCSRZJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N8OS/c1-2-6-13-11(5-1)26-21-30(13)19-20(31-21)25-12(9-24-19)17-23-10-15-18(27-17)28-22-29(15)14-7-3-4-8-16(14)32-22/h1-10H.
What are the key properties of 5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?
5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene has a molecular weight of 434.44 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-purino[8,7-b][1,3]benzothiazol-2-yl-8-oxa-1,3,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene is sourced from PubChem (CID 155147699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).