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

C15H10ClNO4S — CID 172570650

IUPAC2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
SMILESO=C(CCl)Nc1cccc(-c2cc(O)cc3sc(=O)oc23)c1
InChIInChI=1S/C15H10ClNO4S/c16-7-13(19)17-9-3-1-2-8(4-9)11-5-10(18)6-12-14(11)21-15(20)22-12/h1-6,18H,7H2,(H,17,19)
InChIKeyDPAXBGOFSPULFS-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.40
Rot. Bonds3

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

2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide (PubChem CID 172570650) has the molecular formula C15H10ClNO4S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
PubChem CID172570650
Molecular FormulaC15H10ClNO4S
Molecular Weight335.77 g/mol
Exact Mass335.00
IUPAC Name2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
SMILESO=C(CCl)Nc1cccc(-c2cc(O)cc3sc(=O)oc23)c1
InChIInChI=1S/C15H10ClNO4S/c16-7-13(19)17-9-3-1-2-8(4-9)11-5-10(18)6-12-14(11)21-15(20)22-12/h1-6,18H,7H2,(H,17,19)
InChIKeyDPAXBGOFSPULFS-UHFFFAOYSA-N
XLogP3.40
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.40
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
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570644
N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide
CID 172570645
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane
CID 172570646
2-chloro-N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570648
1-[4-(5-Hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione
CID 172570649
Chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten
CID 172570652
2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide
CID 172570653
N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 5302702

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide?
The IUPAC name of 2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide (CID 172570650) is 2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide is O=C(CCl)Nc1cccc(-c2cc(O)cc3sc(=O)oc23)c1.
What is the InChIKey of 2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide?
The InChIKey is DPAXBGOFSPULFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO4S/c16-7-13(19)17-9-3-1-2-8(4-9)11-5-10(18)6-12-14(11)21-15(20)22-12/h1-6,18H,7H2,(H,17,19).
What are the key properties of 2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide?
2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide has a molecular weight of 335.77 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide is sourced from PubChem (CID 172570650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).