2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one

C11H7BrN2O3S2 — CID 113369036

IUPAC2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one
SMILESO=C1c2cccnc2S(=O)(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C11H7BrN2O3S2/c12-7-4-8(18-6-7)5-14-11(15)9-2-1-3-13-10(9)19(14,16)17/h1-4,6H,5H2
InChIKeyZAUKWSIXAIMVRC-UHFFFAOYSA-N
MW359.23 g/mol
LogP2.25
Rot. Bonds2

About 2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one

2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one (PubChem CID 113369036) has the molecular formula C11H7BrN2O3S2 and a molecular weight of 359.23 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one
PubChem CID113369036
Molecular FormulaC11H7BrN2O3S2
Molecular Weight359.23 g/mol
Exact Mass357.91
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one
SMILESO=C1c2cccnc2S(=O)(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C11H7BrN2O3S2/c12-7-4-8(18-6-7)5-14-11(15)9-2-1-3-13-10(9)19(14,16)17/h1-4,6H,5H2
InChIKeyZAUKWSIXAIMVRC-UHFFFAOYSA-N
XLogP2.25
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one (CID 113369036) is 2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one is O=C1c2cccnc2S(=O)(=O)N1Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one?
The InChIKey is ZAUKWSIXAIMVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O3S2/c12-7-4-8(18-6-7)5-14-11(15)9-2-1-3-13-10(9)19(14,16)17/h1-4,6H,5H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one?
2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one has a molecular weight of 359.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one is sourced from PubChem (CID 113369036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).