2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole

C23H19N7S2 — CID 20898372

IUPAC2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1cccnc1-n1c(C)c(C)c2c1ncn1nc(CSc3nc4ccccc4s3)nc21
InChIInChI=1S/C23H19N7S2/c1-13-7-6-10-24-20(13)30-15(3)14(2)19-21(30)25-12-29-22(19)27-18(28-29)11-31-23-26-16-8-4-5-9-17(16)32-23/h4-10,12H,11H2,1-3H3
InChIKeyBCZRIBGOEGQGHR-UHFFFAOYSA-N
MW457.59 g/mol
LogP5.29
Rot. Bonds4

About 2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 20898372) has the molecular formula C23H19N7S2 and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID20898372
Molecular FormulaC23H19N7S2
Molecular Weight457.59 g/mol
Exact Mass457.11
IUPAC Name2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1cccnc1-n1c(C)c(C)c2c1ncn1nc(CSc3nc4ccccc4s3)nc21
InChIInChI=1S/C23H19N7S2/c1-13-7-6-10-24-20(13)30-15(3)14(2)19-21(30)25-12-29-22(19)27-18(28-29)11-31-23-26-16-8-4-5-9-17(16)32-23/h4-10,12H,11H2,1-3H3
InChIKeyBCZRIBGOEGQGHR-UHFFFAOYSA-N
XLogP5.29
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 20898372) is 2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole is Cc1cccnc1-n1c(C)c(C)c2c1ncn1nc(CSc3nc4ccccc4s3)nc21.
What is the InChIKey of 2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is BCZRIBGOEGQGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7S2/c1-13-7-6-10-24-20(13)30-15(3)14(2)19-21(30)25-12-29-22(19)27-18(28-29)11-31-23-26-16-8-4-5-9-17(16)32-23/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 457.59 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11,12-dimethyl-10-(3-methyl-2-pyridinyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 20898372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).