(7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate

C17H13NO5S — CID 69315691

IUPAC(7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate
SMILESCC(=O)c1ccc(OC(=O)OCc2ccccc2)c2[nH]c(=O)sc12
InChIInChI=1S/C17H13NO5S/c1-10(19)12-7-8-13(14-15(12)24-16(20)18-14)23-17(21)22-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,20)
InChIKeyDDGQCHWYDXZTGM-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.51
Rot. Bonds4

About (7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate

(7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate (PubChem CID 69315691) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is (7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate.

Molecular Properties

Compound Name(7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate
PubChem CID69315691
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name(7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate
SMILESCC(=O)c1ccc(OC(=O)OCc2ccccc2)c2[nH]c(=O)sc12
InChIInChI=1S/C17H13NO5S/c1-10(19)12-7-8-13(14-15(12)24-16(20)18-14)23-17(21)22-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,20)
InChIKeyDDGQCHWYDXZTGM-UHFFFAOYSA-N
XLogP3.51
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate?
The IUPAC name of (7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate (CID 69315691) is (7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate.
What is the SMILES notation for (7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate?
The canonical SMILES for (7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate is CC(=O)c1ccc(OC(=O)OCc2ccccc2)c2[nH]c(=O)sc12.
What is the InChIKey of (7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate?
The InChIKey is DDGQCHWYDXZTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c1-10(19)12-7-8-13(14-15(12)24-16(20)18-14)23-17(21)22-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of (7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate?
(7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate has a molecular weight of 343.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyl-2-oxo-3H-1,3-benzothiazol-4-yl) benzyl carbonate is sourced from PubChem (CID 69315691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).