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

C8H6BrN3O3S2 — CID 156570435

IUPACmethyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)NC(c2nc(Br)cs2)=C1
InChIInChI=1S/C8H6BrN3O3S2/c1-15-8(13)5-2-4(11-17(14)12-5)7-10-6(9)3-16-7/h2-3,11H,1H3
InChIKeyBLYAFWPNPWBRPO-UHFFFAOYSA-N
MW336.19 g/mol
LogP1.04
Rot. Bonds2

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

methyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate (PubChem CID 156570435) has the molecular formula C8H6BrN3O3S2 and a molecular weight of 336.19 g/mol. Its IUPAC name is methyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate
PubChem CID156570435
Molecular FormulaC8H6BrN3O3S2
Molecular Weight336.19 g/mol
Exact Mass334.90
IUPAC Namemethyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)NC(c2nc(Br)cs2)=C1
InChIInChI=1S/C8H6BrN3O3S2/c1-15-8(13)5-2-4(11-17(14)12-5)7-10-6(9)3-16-7/h2-3,11H,1H3
InChIKeyBLYAFWPNPWBRPO-UHFFFAOYSA-N
XLogP1.04
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate?
The IUPAC name of methyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate (CID 156570435) is methyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate is COC(=O)C1=NS(=O)NC(c2nc(Br)cs2)=C1.
What is the InChIKey of methyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate?
The InChIKey is BLYAFWPNPWBRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O3S2/c1-15-8(13)5-2-4(11-17(14)12-5)7-10-6(9)3-16-7/h2-3,11H,1H3.
What are the key properties of methyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate?
methyl 3-(4-bromo-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate has a molecular weight of 336.19 g/mol, XLogP of 1.04, 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-1,3-thiazol-2-yl)-1-oxo-2H-1,2,6-thiadiazine-5-carboxylate is sourced from PubChem (CID 156570435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).