2-prop-2-ynyl-1,3-benzothiazole

C10H7NS — CID 79818504

IUPAC2-prop-2-ynyl-1,3-benzothiazole
SMILESC#CCc1nc2ccccc2s1
InChIInChI=1S/C10H7NS/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h1,3-4,6-7H,5H2
InChIKeyIIQATYWYOYVVQA-UHFFFAOYSA-N
MW173.24 g/mol
LogP2.47
Rot. Bonds1

About 2-prop-2-ynyl-1,3-benzothiazole

2-prop-2-ynyl-1,3-benzothiazole (PubChem CID 79818504) has the molecular formula C10H7NS and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-prop-2-ynyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-prop-2-ynyl-1,3-benzothiazole
PubChem CID79818504
Molecular FormulaC10H7NS
Molecular Weight173.24 g/mol
Exact Mass173.03
IUPAC Name2-prop-2-ynyl-1,3-benzothiazole
SMILESC#CCc1nc2ccccc2s1
InChIInChI=1S/C10H7NS/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h1,3-4,6-7H,5H2
InChIKeyIIQATYWYOYVVQA-UHFFFAOYSA-N
XLogP2.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-benzothiazole
CID 123878265
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine
CID 106220140
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-prop-2-ynylacetamide
CID 26645461
2-(thiophen-3-ylmethyl)-1,3-benzothiazole
CID 102192956
lithium 2-propyl-1,3-benzothiazole
CID 134890790
2-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 79826120
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
4-(1,3-benzothiazol-2-yl)but-2-enoic acid
CID 79819074

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-1,3-benzothiazole?
The IUPAC name of 2-prop-2-ynyl-1,3-benzothiazole (CID 79818504) is 2-prop-2-ynyl-1,3-benzothiazole.
What is the SMILES notation for 2-prop-2-ynyl-1,3-benzothiazole?
The canonical SMILES for 2-prop-2-ynyl-1,3-benzothiazole is C#CCc1nc2ccccc2s1.
What is the InChIKey of 2-prop-2-ynyl-1,3-benzothiazole?
The InChIKey is IIQATYWYOYVVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h1,3-4,6-7H,5H2.
What are the key properties of 2-prop-2-ynyl-1,3-benzothiazole?
2-prop-2-ynyl-1,3-benzothiazole has a molecular weight of 173.24 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-1,3-benzothiazole is sourced from PubChem (CID 79818504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).