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

C9H6BrClN2O4S2 — CID 135317597

IUPACmethyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)(=O)NC(c2cc(Br)c(Cl)s2)=C1
InChIInChI=1S/C9H6BrClN2O4S2/c1-17-9(14)6-3-5(12-19(15,16)13-6)7-2-4(10)8(11)18-7/h2-3,12H,1H3
InChIKeyGEBYCQWQMGDWCC-UHFFFAOYSA-N
MW385.65 g/mol
LogP1.97
Rot. Bonds2

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

methyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate (PubChem CID 135317597) has the molecular formula C9H6BrClN2O4S2 and a molecular weight of 385.65 g/mol. Its IUPAC name is methyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
PubChem CID135317597
Molecular FormulaC9H6BrClN2O4S2
Molecular Weight385.65 g/mol
Exact Mass383.86
IUPAC Namemethyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)(=O)NC(c2cc(Br)c(Cl)s2)=C1
InChIInChI=1S/C9H6BrClN2O4S2/c1-17-9(14)6-3-5(12-19(15,16)13-6)7-2-4(10)8(11)18-7/h2-3,12H,1H3
InChIKeyGEBYCQWQMGDWCC-UHFFFAOYSA-N
XLogP1.97
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-bromo-5-chlorothiophen-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-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The IUPAC name of methyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate (CID 135317597) is methyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate is COC(=O)C1=NS(=O)(=O)NC(c2cc(Br)c(Cl)s2)=C1.
What is the InChIKey of methyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The InChIKey is GEBYCQWQMGDWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O4S2/c1-17-9(14)6-3-5(12-19(15,16)13-6)7-2-4(10)8(11)18-7/h2-3,12H,1H3.
What are the key properties of methyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
methyl 3-(4-bromo-5-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate has a molecular weight of 385.65 g/mol, XLogP of 1.97, 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-chlorothiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate is sourced from PubChem (CID 135317597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).