2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C14H10ClNO3S — CID 917551

IUPAC2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H10ClNO3S/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)20(16,18)19/h1-8H,9H2
InChIKeyAWMOAZTUTVLRFD-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.68
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 917551) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID917551
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H10ClNO3S/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)20(16,18)19/h1-8H,9H2
InChIKeyAWMOAZTUTVLRFD-UHFFFAOYSA-N
XLogP2.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 917551) is 2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is AWMOAZTUTVLRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)20(16,18)19/h1-8H,9H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 307.76 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 917551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).