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

C11H8BrNO2S2 — CID 107282647

IUPAC2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
SMILESCc1csc(Sc2ccc(C(=O)O)c(Br)c2)n1
InChIInChI=1S/C11H8BrNO2S2/c1-6-5-16-11(13-6)17-7-2-3-8(10(14)15)9(12)4-7/h2-5H,1H3,(H,14,15)
InChIKeyLQIDTTMILYDFDG-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.06
Rot. Bonds3

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

2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid (PubChem CID 107282647) has the molecular formula C11H8BrNO2S2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
PubChem CID107282647
Molecular FormulaC11H8BrNO2S2
Molecular Weight330.23 g/mol
Exact Mass328.92
IUPAC Name2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
SMILESCc1csc(Sc2ccc(C(=O)O)c(Br)c2)n1
InChIInChI=1S/C11H8BrNO2S2/c1-6-5-16-11(13-6)17-7-2-3-8(10(14)15)9(12)4-7/h2-5H,1H3,(H,14,15)
InChIKeyLQIDTTMILYDFDG-UHFFFAOYSA-N
XLogP4.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid (CID 107282647) is 2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid is Cc1csc(Sc2ccc(C(=O)O)c(Br)c2)n1.
What is the InChIKey of 2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is LQIDTTMILYDFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2S2/c1-6-5-16-11(13-6)17-7-2-3-8(10(14)15)9(12)4-7/h2-5H,1H3,(H,14,15).
What are the key properties of 2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 330.23 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 107282647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).