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

C12H11BrN2O4S2 — CID 61281998

IUPAC3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
SMILESCc1ncc(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)s1
InChIInChI=1S/C12H11BrN2O4S2/c1-7-14-5-9(20-7)6-15-21(18,19)11-3-2-8(12(16)17)4-10(11)13/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyBXCKHGZDJQKAJW-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.39
Rot. Bonds5

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

3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid (PubChem CID 61281998) has the molecular formula C12H11BrN2O4S2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
PubChem CID61281998
Molecular FormulaC12H11BrN2O4S2
Molecular Weight391.27 g/mol
Exact Mass389.93
IUPAC Name3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
SMILESCc1ncc(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)s1
InChIInChI=1S/C12H11BrN2O4S2/c1-7-14-5-9(20-7)6-15-21(18,19)11-3-2-8(12(16)17)4-10(11)13/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyBXCKHGZDJQKAJW-UHFFFAOYSA-N
XLogP2.39
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61282376
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61013879
4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 60941885
2,5-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]thiophene-3-sulfonamide
CID 86839289
3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
CID 60745057
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
CID 106390601
3-amino-2-bromo-5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 62956542
3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
CID 83004570
2-fluoro-4,5-dimethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 86839309
3-fluoro-4-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 79177879
2-chloro-4-cyano-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 103989194

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid (CID 61281998) is 3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid is Cc1ncc(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)s1.
What is the InChIKey of 3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid?
The InChIKey is BXCKHGZDJQKAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4S2/c1-7-14-5-9(20-7)6-15-21(18,19)11-3-2-8(12(16)17)4-10(11)13/h2-5,15H,6H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid?
3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid has a molecular weight of 391.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 61281998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).