2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole

C17H14N2S — CID 66598206

IUPAC2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole
SMILESCc1cccc(C#CCCc2nc3ccccc3s2)n1
InChIInChI=1S/C17H14N2S/c1-13-7-6-9-14(18-13)8-2-5-12-17-19-15-10-3-4-11-16(15)20-17/h3-4,6-7,9-11H,5,12H2,1H3
InChIKeyGDVIFXIYMMDDGO-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.98
Rot. Bonds2

About 2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole

2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole (PubChem CID 66598206) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole
PubChem CID66598206
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC Name2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole
SMILESCc1cccc(C#CCCc2nc3ccccc3s2)n1
InChIInChI=1S/C17H14N2S/c1-13-7-6-9-14(18-13)8-2-5-12-17-19-15-10-3-4-11-16(15)20-17/h3-4,6-7,9-11H,5,12H2,1H3
InChIKeyGDVIFXIYMMDDGO-UHFFFAOYSA-N
XLogP3.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide
CID 174781369
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 18107216
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole
CID 91070021
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
2-(4-bromo-3-methylbutyl)-1,3-benzothiazole
CID 79818549
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
2-[2-(4-fluorophenyl)ethyl]-1,3-benzothiazole
CID 56978575
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
perchloric acid;2-propyl-1,3-benzothiazole
CID 158890819
2-ethyl-1,3-benzothiazole
CID 123878265

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole (CID 66598206) is 2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole is Cc1cccc(C#CCCc2nc3ccccc3s2)n1.
What is the InChIKey of 2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole?
The InChIKey is GDVIFXIYMMDDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c1-13-7-6-9-14(18-13)8-2-5-12-17-19-15-10-3-4-11-16(15)20-17/h3-4,6-7,9-11H,5,12H2,1H3.
What are the key properties of 2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole?
2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole has a molecular weight of 278.38 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole is sourced from PubChem (CID 66598206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).