methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate

C13H13BrN2O4S2 — CID 55922717

IUPACmethyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2csc(C)n2)ccc1Br
InChIInChI=1S/C13H13BrN2O4S2/c1-8-16-9(7-21-8)6-15-22(18,19)10-3-4-12(14)11(5-10)13(17)20-2/h3-5,7,15H,6H2,1-2H3
InChIKeyPBWWPDZZADKRQK-UHFFFAOYSA-N
MW405.30 g/mol
LogP2.48
Rot. Bonds5

About methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate

methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate (PubChem CID 55922717) has the molecular formula C13H13BrN2O4S2 and a molecular weight of 405.30 g/mol. Its IUPAC name is methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
PubChem CID55922717
Molecular FormulaC13H13BrN2O4S2
Molecular Weight405.30 g/mol
Exact Mass403.95
IUPAC Namemethyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2csc(C)n2)ccc1Br
InChIInChI=1S/C13H13BrN2O4S2/c1-8-16-9(7-21-8)6-15-22(18,19)10-3-4-12(14)11(5-10)13(17)20-2/h3-5,7,15H,6H2,1-2H3
InChIKeyPBWWPDZZADKRQK-UHFFFAOYSA-N
XLogP2.48
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]phenoxy]acetate
CID 100814263
2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 61066738
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
ethyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 47044569
4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 65481025
4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 7152309
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]phenyl]acetic acid
CID 61280702
methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate
CID 51289514
methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate
CID 55921674
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 110717463
4-butoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 3245366
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate (CID 55922717) is methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)NCc2csc(C)n2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate?
The InChIKey is PBWWPDZZADKRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S2/c1-8-16-9(7-21-8)6-15-22(18,19)10-3-4-12(14)11(5-10)13(17)20-2/h3-5,7,15H,6H2,1-2H3.
What are the key properties of methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate?
methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate has a molecular weight of 405.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate is sourced from PubChem (CID 55922717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).