methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate

C9H7BrN2O4S2 — CID 135316468

IUPACmethyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)(=O)NC(c2cc(Br)cs2)=C1
InChIInChI=1S/C9H7BrN2O4S2/c1-16-9(13)7-3-6(11-18(14,15)12-7)8-2-5(10)4-17-8/h2-4,11H,1H3
InChIKeyZKUIIYILCMHQFY-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.31
Rot. Bonds2

About methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate

methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate (PubChem CID 135316468) has the molecular formula C9H7BrN2O4S2 and a molecular weight of 351.20 g/mol. Its IUPAC name is methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
PubChem CID135316468
Molecular FormulaC9H7BrN2O4S2
Molecular Weight351.20 g/mol
Exact Mass349.90
IUPAC Namemethyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)(=O)NC(c2cc(Br)cs2)=C1
InChIInChI=1S/C9H7BrN2O4S2/c1-16-9(13)7-3-6(11-18(14,15)12-7)8-2-5(10)4-17-8/h2-4,11H,1H3
InChIKeyZKUIIYILCMHQFY-UHFFFAOYSA-N
XLogP1.31
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The IUPAC name of methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate (CID 135316468) is methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate is COC(=O)C1=NS(=O)(=O)NC(c2cc(Br)cs2)=C1.
What is the InChIKey of methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The InChIKey is ZKUIIYILCMHQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O4S2/c1-16-9(13)7-3-6(11-18(14,15)12-7)8-2-5(10)4-17-8/h2-4,11H,1H3.
What are the key properties of methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate has a molecular weight of 351.20 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate is sourced from PubChem (CID 135316468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).