2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C16H13NO5S — CID 2815177

IUPAC2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H13NO5S/c1-22-12-8-6-11(7-9-12)14(18)10-17-16(19)13-4-2-3-5-15(13)23(17,20)21/h2-9H,10H2,1H3
InChIKeyATFDVOJOQZNNMA-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.72
Rot. Bonds4

About 2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2815177) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2815177
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H13NO5S/c1-22-12-8-6-11(7-9-12)14(18)10-17-16(19)13-4-2-3-5-15(13)23(17,20)21/h2-9H,10H2,1H3
InChIKeyATFDVOJOQZNNMA-UHFFFAOYSA-N
XLogP1.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2815177) is 2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is ATFDVOJOQZNNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-22-12-8-6-11(7-9-12)14(18)10-17-16(19)13-4-2-3-5-15(13)23(17,20)21/h2-9H,10H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 331.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2815177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).