2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

C19H24N5S2+ — CID 57340857

IUPAC2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(CSc3nc4ccccc4s3)nn1)C2
InChIInChI=1S/C19H24N5S2/c1-24(2)15-7-8-16(24)10-14(9-15)23-11-13(21-22-23)12-25-19-20-17-5-3-4-6-18(17)26-19/h3-6,11,14-16H,7-10,12H2,1-2H3/q+1/t14?,15-,16+
InChIKeyIBNOEZXSEAOZFI-MQVJKMGUSA-N
MW386.57 g/mol
LogP4.12
Rot. Bonds4

About 2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 57340857) has the molecular formula C19H24N5S2+ and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID57340857
Molecular FormulaC19H24N5S2+
Molecular Weight386.57 g/mol
Exact Mass386.15
IUPAC Name2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(CSc3nc4ccccc4s3)nn1)C2
InChIInChI=1S/C19H24N5S2/c1-24(2)15-7-8-16(24)10-14(9-15)23-11-13(21-22-23)12-25-19-20-17-5-3-4-6-18(17)26-19/h3-6,11,14-16H,7-10,12H2,1-2H3/q+1/t14?,15-,16+
InChIKeyIBNOEZXSEAOZFI-MQVJKMGUSA-N
XLogP4.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 57340857) is 2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is C[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(CSc3nc4ccccc4s3)nn1)C2.
What is the InChIKey of 2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is IBNOEZXSEAOZFI-MQVJKMGUSA-N. The full InChI is InChI=1S/C19H24N5S2/c1-24(2)15-7-8-16(24)10-14(9-15)23-11-13(21-22-23)12-25-19-20-17-5-3-4-6-18(17)26-19/h3-6,11,14-16H,7-10,12H2,1-2H3/q+1/t14?,15-,16+.
What are the key properties of 2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 386.57 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 57340857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).