phenacyl 3-(1,3-benzothiazol-2-yl)propanoate

C18H15NO3S — CID 2358736

IUPACphenacyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCC(=O)c1ccccc1
InChIInChI=1S/C18H15NO3S/c20-15(13-6-2-1-3-7-13)12-22-18(21)11-10-17-19-14-8-4-5-9-16(14)23-17/h1-9H,10-12H2
InChIKeyTURJQVVMDZYPPL-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.65
Rot. Bonds6

About phenacyl 3-(1,3-benzothiazol-2-yl)propanoate

phenacyl 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2358736) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is phenacyl 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Namephenacyl 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2358736
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Namephenacyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCC(=O)c1ccccc1
InChIInChI=1S/C18H15NO3S/c20-15(13-6-2-1-3-7-13)12-22-18(21)11-10-17-19-14-8-4-5-9-16(14)23-17/h1-9H,10-12H2
InChIKeyTURJQVVMDZYPPL-UHFFFAOYSA-N
XLogP3.65
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenacyl 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of phenacyl 3-(1,3-benzothiazol-2-yl)propanoate (CID 2358736) is phenacyl 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for phenacyl 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for phenacyl 3-(1,3-benzothiazol-2-yl)propanoate is O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is TURJQVVMDZYPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-15(13-6-2-1-3-7-13)12-22-18(21)11-10-17-19-14-8-4-5-9-16(14)23-17/h1-9H,10-12H2.
What are the key properties of phenacyl 3-(1,3-benzothiazol-2-yl)propanoate?
phenacyl 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 325.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2358736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).