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

C17H12N6OS — CID 43864489

IUPAC11-(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
SMILESCc1cc2nc(-n3ccc4c(cnc5ncnn54)c3=O)sc2cc1C
InChIInChI=1S/C17H12N6OS/c1-9-5-12-14(6-10(9)2)25-17(21-12)22-4-3-13-11(15(22)24)7-18-16-19-8-20-23(13)16/h3-8H,1-2H3
InChIKeyAWMYHRNFTKLDSD-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.65
Rot. Bonds1

About 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

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 (PubChem CID 43864489) has the molecular formula C17H12N6OS and a molecular weight of 348.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID43864489
Molecular FormulaC17H12N6OS
Molecular Weight348.39 g/mol
Exact Mass348.08
IUPAC Name11-(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
SMILESCc1cc2nc(-n3ccc4c(cnc5ncnn54)c3=O)sc2cc1C
InChIInChI=1S/C17H12N6OS/c1-9-5-12-14(6-10(9)2)25-17(21-12)22-4-3-13-11(15(22)24)7-18-16-19-8-20-23(13)16/h3-8H,1-2H3
InChIKeyAWMYHRNFTKLDSD-UHFFFAOYSA-N
XLogP2.65
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2nc(-n3ccc4c(cnc5ncnn54)c3=O)sc2cc1C.
What is the InChIKey of 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?
The InChIKey is AWMYHRNFTKLDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6OS/c1-9-5-12-14(6-10(9)2)25-17(21-12)22-4-3-13-11(15(22)24)7-18-16-19-8-20-23(13)16/h3-8H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 348.39 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43864489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).