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

C11H11BrN2O3S2 — CID 142420037

IUPACmethyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate
SMILESCOC(=O)C1=CC(c2cc(Br)c(C)s2)=NS(=O)N1C
InChIInChI=1S/C11H11BrN2O3S2/c1-6-7(12)4-10(18-6)8-5-9(11(15)17-3)14(2)19(16)13-8/h4-5H,1-3H3
InChIKeySGASXNAWBRJFOI-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.19
Rot. Bonds2

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

methyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate (PubChem CID 142420037) has the molecular formula C11H11BrN2O3S2 and a molecular weight of 363.26 g/mol. Its IUPAC name is methyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate
PubChem CID142420037
Molecular FormulaC11H11BrN2O3S2
Molecular Weight363.26 g/mol
Exact Mass361.94
IUPAC Namemethyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate
SMILESCOC(=O)C1=CC(c2cc(Br)c(C)s2)=NS(=O)N1C
InChIInChI=1S/C11H11BrN2O3S2/c1-6-7(12)4-10(18-6)8-5-9(11(15)17-3)14(2)19(16)13-8/h4-5H,1-3H3
InChIKeySGASXNAWBRJFOI-UHFFFAOYSA-N
XLogP2.19
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate?
The IUPAC name of methyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate (CID 142420037) is methyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate?
The canonical SMILES for methyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate is COC(=O)C1=CC(c2cc(Br)c(C)s2)=NS(=O)N1C.
What is the InChIKey of methyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate?
The InChIKey is SGASXNAWBRJFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3S2/c1-6-7(12)4-10(18-6)8-5-9(11(15)17-3)14(2)19(16)13-8/h4-5H,1-3H3.
What are the key properties of methyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate?
methyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate has a molecular weight of 363.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromo-5-methylthiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazine-3-carboxylate is sourced from PubChem (CID 142420037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).