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

C10H9BrN2O4S2 — CID 135316362

IUPACmethyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)(=O)NC(c2cc(Br)c(C)s2)=C1
InChIInChI=1S/C10H9BrN2O4S2/c1-5-6(11)3-9(18-5)7-4-8(10(14)17-2)13-19(15,16)12-7/h3-4,12H,1-2H3
InChIKeyALQQPGXUUYFWHN-UHFFFAOYSA-N
MW365.23 g/mol
LogP1.62
Rot. Bonds2

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

methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate (PubChem CID 135316362) has the molecular formula C10H9BrN2O4S2 and a molecular weight of 365.23 g/mol. Its IUPAC name is methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
PubChem CID135316362
Molecular FormulaC10H9BrN2O4S2
Molecular Weight365.23 g/mol
Exact Mass363.92
IUPAC Namemethyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)(=O)NC(c2cc(Br)c(C)s2)=C1
InChIInChI=1S/C10H9BrN2O4S2/c1-5-6(11)3-9(18-5)7-4-8(10(14)17-2)13-19(15,16)12-7/h3-4,12H,1-2H3
InChIKeyALQQPGXUUYFWHN-UHFFFAOYSA-N
XLogP1.62
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The IUPAC name of methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate (CID 135316362) is methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate is COC(=O)C1=NS(=O)(=O)NC(c2cc(Br)c(C)s2)=C1.
What is the InChIKey of methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The InChIKey is ALQQPGXUUYFWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O4S2/c1-5-6(11)3-9(18-5)7-4-8(10(14)17-2)13-19(15,16)12-7/h3-4,12H,1-2H3.
What are the key properties of methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-5-methylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate is sourced from PubChem (CID 135316362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).