6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole

C18H16N2S — CID 91070021

IUPAC6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole
SMILESCc1ccc2nc(CCC#Cc3ccccn3)sc2c1C
InChIInChI=1S/C18H16N2S/c1-13-10-11-16-18(14(13)2)21-17(20-16)9-4-3-7-15-8-5-6-12-19-15/h5-6,8,10-12H,4,9H2,1-2H3
InChIKeyPULXLINNESODAU-UHFFFAOYSA-N
MW292.41 g/mol
LogP4.29
Rot. Bonds2

About 6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole

6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole (PubChem CID 91070021) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole
PubChem CID91070021
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole
SMILESCc1ccc2nc(CCC#Cc3ccccn3)sc2c1C
InChIInChI=1S/C18H16N2S/c1-13-10-11-16-18(14(13)2)21-17(20-16)9-4-3-7-15-8-5-6-12-19-15/h5-6,8,10-12H,4,9H2,1-2H3
InChIKeyPULXLINNESODAU-UHFFFAOYSA-N
XLogP4.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole?
The IUPAC name of 6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole (CID 91070021) is 6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole.
What is the SMILES notation for 6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole?
The canonical SMILES for 6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole is Cc1ccc2nc(CCC#Cc3ccccn3)sc2c1C.
What is the InChIKey of 6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole?
The InChIKey is PULXLINNESODAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c1-13-10-11-16-18(14(13)2)21-17(20-16)9-4-3-7-15-8-5-6-12-19-15/h5-6,8,10-12H,4,9H2,1-2H3.
What are the key properties of 6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole?
6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole has a molecular weight of 292.41 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole is sourced from PubChem (CID 91070021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).