11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H8N6OS — CID 43864487

IUPAC11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3ncnn3c2ccn1-c1nc2ccccc2s1
InChIInChI=1S/C15H8N6OS/c22-13-9-7-16-14-17-8-18-21(14)11(9)5-6-20(13)15-19-10-3-1-2-4-12(10)23-15/h1-8H
InChIKeyPXPWKMPJLNQENN-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.04
Rot. Bonds1

About 11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 43864487) has the molecular formula C15H8N6OS and a molecular weight of 320.34 g/mol. Its IUPAC name is 11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID43864487
Molecular FormulaC15H8N6OS
Molecular Weight320.34 g/mol
Exact Mass320.05
IUPAC Name11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3ncnn3c2ccn1-c1nc2ccccc2s1
InChIInChI=1S/C15H8N6OS/c22-13-9-7-16-14-17-8-18-21(14)11(9)5-6-20(13)15-19-10-3-1-2-4-12(10)23-15/h1-8H
InChIKeyPXPWKMPJLNQENN-UHFFFAOYSA-N
XLogP2.04
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

11-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864489
11-(2-hydroxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864478
11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653559
2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid
CID 43864567
2,3,5,7,13,14-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,7,10,12,15-heptaene
CID 17228800
5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
CID 25252192
1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3159622
2-(tetrazol-2-yl)-1,3-benzothiazole
CID 10130426
2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one
CID 52916659
2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 52916658
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 155942506
CID 58036200
CID 58036200

Frequently Asked Questions

What is the IUPAC name of 11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 43864487) is 11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3ncnn3c2ccn1-c1nc2ccccc2s1.
What is the InChIKey of 11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is PXPWKMPJLNQENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N6OS/c22-13-9-7-16-14-17-8-18-21(14)11(9)5-6-20(13)15-19-10-3-1-2-4-12(10)23-15/h1-8H.
What are the key properties of 11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 320.34 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 43864487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).