(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate

C18H15NO3S — CID 2400086

IUPAC(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(=O)c1ccc(OC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H15NO3S/c1-12(20)13-6-8-14(9-7-13)22-18(21)11-10-17-19-15-4-2-3-5-16(15)23-17/h2-9H,10-11H2,1H3
InChIKeyYQRNOXRVMVQLIK-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.04
Rot. Bonds5

About (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate

(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2400086) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2400086
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(=O)c1ccc(OC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H15NO3S/c1-12(20)13-6-8-14(9-7-13)22-18(21)11-10-17-19-15-4-2-3-5-16(15)23-17/h2-9H,10-11H2,1H3
InChIKeyYQRNOXRVMVQLIK-UHFFFAOYSA-N
XLogP4.04
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate (CID 2400086) is (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate is CC(=O)c1ccc(OC(=O)CCc2nc3ccccc3s2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is YQRNOXRVMVQLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-12(20)13-6-8-14(9-7-13)22-18(21)11-10-17-19-15-4-2-3-5-16(15)23-17/h2-9H,10-11H2,1H3.
What are the key properties of (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate?
(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 325.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2400086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).