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

C12H10BrNO4S2 — CID 63019067

IUPAC2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
SMILESCc1ncc(CS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)s1
InChIInChI=1S/C12H10BrNO4S2/c1-7-14-5-8(19-7)6-20(17,18)9-2-3-11(13)10(4-9)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyVRUVYJQIVLKKKO-UHFFFAOYSA-N
MW376.25 g/mol
LogP2.89
Rot. Bonds4

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

2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid (PubChem CID 63019067) has the molecular formula C12H10BrNO4S2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
PubChem CID63019067
Molecular FormulaC12H10BrNO4S2
Molecular Weight376.25 g/mol
Exact Mass374.92
IUPAC Name2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
SMILESCc1ncc(CS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)s1
InChIInChI=1S/C12H10BrNO4S2/c1-7-14-5-8(19-7)6-20(17,18)9-2-3-11(13)10(4-9)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyVRUVYJQIVLKKKO-UHFFFAOYSA-N
XLogP2.89
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323160
2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
CID 102881273
5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019066
2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63020130
2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid
CID 104797435
2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
CID 43323123
2-bromo-5-[(6-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
CID 79263175
2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid
CID 43646395
2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43807983
2-bromo-5-(diethylsulfamoyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 86836069
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile
CID 91662751

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid (CID 63019067) is 2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid is Cc1ncc(CS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)s1.
What is the InChIKey of 2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid?
The InChIKey is VRUVYJQIVLKKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4S2/c1-7-14-5-8(19-7)6-20(17,18)9-2-3-11(13)10(4-9)12(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid?
2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid has a molecular weight of 376.25 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 63019067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).