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

C10H9BrN2O2S2 — CID 146619278

IUPACmethyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NSNC(c2cc(Br)c(C)s2)=C1
InChIInChI=1S/C10H9BrN2O2S2/c1-5-6(11)3-9(16-5)7-4-8(10(14)15-2)13-17-12-7/h3-4,12H,1-2H3
InChIKeyZNGTXSSSHMBOAX-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.94
Rot. Bonds2

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

methyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate (PubChem CID 146619278) has the molecular formula C10H9BrN2O2S2 and a molecular weight of 333.23 g/mol. Its IUPAC name is methyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate
PubChem CID146619278
Molecular FormulaC10H9BrN2O2S2
Molecular Weight333.23 g/mol
Exact Mass331.93
IUPAC Namemethyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NSNC(c2cc(Br)c(C)s2)=C1
InChIInChI=1S/C10H9BrN2O2S2/c1-5-6(11)3-9(16-5)7-4-8(10(14)15-2)13-17-12-7/h3-4,12H,1-2H3
InChIKeyZNGTXSSSHMBOAX-UHFFFAOYSA-N
XLogP2.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate?
The IUPAC name of methyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate (CID 146619278) is methyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate is COC(=O)C1=NSNC(c2cc(Br)c(C)s2)=C1.
What is the InChIKey of methyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate?
The InChIKey is ZNGTXSSSHMBOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S2/c1-5-6(11)3-9(16-5)7-4-8(10(14)15-2)13-17-12-7/h3-4,12H,1-2H3.
What are the key properties of methyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate?
methyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate has a molecular weight of 333.23 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-5-methylthiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate is sourced from PubChem (CID 146619278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).