1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one

C16H16N2O4S — CID 4799746

IUPAC1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one
SMILESCc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1C
InChIInChI=1S/C16H16N2O4S/c1-10-8-13(11(2)17(10)3)14(19)9-18-16(20)12-6-4-5-7-15(12)23(18,21)22/h4-8H,9H2,1-3H3
InChIKeyHXNJSRPYHHDJGX-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.67
Rot. Bonds3

About 1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one (PubChem CID 4799746) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one
PubChem CID4799746
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one
SMILESCc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1C
InChIInChI=1S/C16H16N2O4S/c1-10-8-13(11(2)17(10)3)14(19)9-18-16(20)12-6-4-5-7-15(12)23(18,21)22/h4-8H,9H2,1-3H3
InChIKeyHXNJSRPYHHDJGX-UHFFFAOYSA-N
XLogP1.67
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one (CID 4799746) is 1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one is Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1C.
What is the InChIKey of 1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one?
The InChIKey is HXNJSRPYHHDJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-10-8-13(11(2)17(10)3)14(19)9-18-16(20)12-6-4-5-7-15(12)23(18,21)22/h4-8H,9H2,1-3H3.
What are the key properties of 1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one has a molecular weight of 332.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 4799746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).