methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate

C11H9BrNO5S- — CID 87969346

IUPACmethyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)[N+]([O-])([O-])S2)c(Br)c1
InChIInChI=1S/C11H9BrNO5S/c1-18-11(15)6-2-3-7(8(12)4-6)9-5-10(14)13(16,17)19-9/h2-4,9H,5H2,1H3/q-1
InChIKeyYHPGOEKHCGLGMC-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.67
Rot. Bonds2

About methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate

methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate (PubChem CID 87969346) has the molecular formula C11H9BrNO5S- and a molecular weight of 347.17 g/mol. Its IUPAC name is methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate
PubChem CID87969346
Molecular FormulaC11H9BrNO5S-
Molecular Weight347.17 g/mol
Exact Mass345.94
IUPAC Namemethyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)[N+]([O-])([O-])S2)c(Br)c1
InChIInChI=1S/C11H9BrNO5S/c1-18-11(15)6-2-3-7(8(12)4-6)9-5-10(14)13(16,17)19-9/h2-4,9H,5H2,1H3/q-1
InChIKeyYHPGOEKHCGLGMC-UHFFFAOYSA-N
XLogP2.67
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate
CID 57354419
methyl 3-bromo-4-[(5R)-1,1,3-trioxo-1,2-thiazolidin-5-yl]benzoate
CID 97103859
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 3-amino-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 143273258
methyl 3-bromo-4-cyclobutyloxybenzoate
CID 18782514
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 59089465
methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
CID 102766910
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 2-methoxy-2,3-dihydro-1H-indole-6-carboxylate
CID 91608162
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102766202

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate?
The IUPAC name of methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate (CID 87969346) is methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate is COC(=O)c1ccc(C2CC(=O)[N+]([O-])([O-])S2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate?
The InChIKey is YHPGOEKHCGLGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrNO5S/c1-18-11(15)6-2-3-7(8(12)4-6)9-5-10(14)13(16,17)19-9/h2-4,9H,5H2,1H3/q-1.
What are the key properties of methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate?
methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate has a molecular weight of 347.17 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate is sourced from PubChem (CID 87969346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).