methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate

C11H10BrNO5S — CID 57354419

IUPACmethyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)NS2(=O)=O)c(Br)c1
InChIInChI=1S/C11H10BrNO5S/c1-18-11(15)6-2-3-7(8(12)4-6)9-5-10(14)13-19(9,16)17/h2-4,9H,5H2,1H3,(H,13,14)
InChIKeySNXNWXVHQBYUIX-UHFFFAOYSA-N
MW348.17 g/mol
LogP1.13
Rot. Bonds2

About methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate

methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate (PubChem CID 57354419) has the molecular formula C11H10BrNO5S and a molecular weight of 348.17 g/mol. Its IUPAC name is methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate
PubChem CID57354419
Molecular FormulaC11H10BrNO5S
Molecular Weight348.17 g/mol
Exact Mass346.95
IUPAC Namemethyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)NS2(=O)=O)c(Br)c1
InChIInChI=1S/C11H10BrNO5S/c1-18-11(15)6-2-3-7(8(12)4-6)9-5-10(14)13-19(9,16)17/h2-4,9H,5H2,1H3,(H,13,14)
InChIKeySNXNWXVHQBYUIX-UHFFFAOYSA-N
XLogP1.13
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-bromo-4-[(5R)-1,1,3-trioxo-1,2-thiazolidin-5-yl]benzoate
CID 97103859
methyl 3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)benzoate
CID 87969346
methyl 3-bromo-4-cyclobutyloxybenzoate
CID 18782514
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-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
CID 139560138
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate
CID 125468644
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-methoxy-3-piperidin-4-ylbenzoate
CID 139793069
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-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate?
The IUPAC name of methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate (CID 57354419) is methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate is COC(=O)c1ccc(C2CC(=O)NS2(=O)=O)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate?
The InChIKey is SNXNWXVHQBYUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO5S/c1-18-11(15)6-2-3-7(8(12)4-6)9-5-10(14)13-19(9,16)17/h2-4,9H,5H2,1H3,(H,13,14).
What are the key properties of methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate?
methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate has a molecular weight of 348.17 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoate is sourced from PubChem (CID 57354419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).