2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide

C16H12ClNO4S — CID 172570653

IUPAC2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide
SMILESO=C(CCl)NCc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C16H12ClNO4S/c17-7-14(20)18-8-9-1-3-10(4-2-9)12-5-11(19)6-13-15(12)22-16(21)23-13/h1-6,19H,7-8H2,(H,18,20)
InChIKeyKGJPDDNZILCGMH-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.08
Rot. Bonds4

About 2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide

2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide (PubChem CID 172570653) has the molecular formula C16H12ClNO4S and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide
PubChem CID172570653
Molecular FormulaC16H12ClNO4S
Molecular Weight349.80 g/mol
Exact Mass349.02
IUPAC Name2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide
SMILESO=C(CCl)NCc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C16H12ClNO4S/c17-7-14(20)18-8-9-1-3-10(4-2-9)12-5-11(19)6-13-15(12)22-16(21)23-13/h1-6,19H,7-8H2,(H,18,20)
InChIKeyKGJPDDNZILCGMH-UHFFFAOYSA-N
XLogP3.08
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide
CID 172570643
2-chloro-N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570648
2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570650
7-[3-[[(2-Chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol
CID 172570651
[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate
CID 2485559

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide (CID 172570653) is 2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide is O=C(CCl)NCc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1.
What is the InChIKey of 2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide?
The InChIKey is KGJPDDNZILCGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4S/c17-7-14(20)18-8-9-1-3-10(4-2-9)12-5-11(19)6-13-15(12)22-16(21)23-13/h1-6,19H,7-8H2,(H,18,20).
What are the key properties of 2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide?
2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide has a molecular weight of 349.80 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 172570653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).