prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate

C17H11NO2S — CID 95909315

IUPACprop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate
SMILESC#CCOC(=O)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H11NO2S/c1-2-11-20-17(19)13-9-7-12(8-10-13)16-18-14-5-3-4-6-15(14)21-16/h1,3-10H,11H2
InChIKeyUTWZRTYUHNBVLR-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.75
Rot. Bonds3

About prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate

prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 95909315) has the molecular formula C17H11NO2S and a molecular weight of 293.35 g/mol. Its IUPAC name is prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate
PubChem CID95909315
Molecular FormulaC17H11NO2S
Molecular Weight293.35 g/mol
Exact Mass293.05
IUPAC Nameprop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate
SMILESC#CCOC(=O)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H11NO2S/c1-2-11-20-17(19)13-9-7-12(8-10-13)16-18-14-5-3-4-6-15(14)21-16/h1,3-10H,11H2
InChIKeyUTWZRTYUHNBVLR-UHFFFAOYSA-N
XLogP3.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate
CID 95909734
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate
CID 4026532
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 157105771
4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline
CID 151910033
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
CID 148599275

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate (CID 95909315) is prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate is C#CCOC(=O)c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is UTWZRTYUHNBVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2S/c1-2-11-20-17(19)13-9-7-12(8-10-13)16-18-14-5-3-4-6-15(14)21-16/h1,3-10H,11H2.
What are the key properties of prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate?
prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 293.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 95909315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).