4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid

C14H8BrNO2S2 — CID 107282625

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
SMILESO=C(O)c1ccc(Sc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C14H8BrNO2S2/c15-10-7-8(5-6-9(10)13(17)18)19-14-16-11-3-1-2-4-12(11)20-14/h1-7H,(H,17,18)
InChIKeyPOIZTWWQNAVEEA-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.91
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid

4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid (PubChem CID 107282625) has the molecular formula C14H8BrNO2S2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
PubChem CID107282625
Molecular FormulaC14H8BrNO2S2
Molecular Weight366.26 g/mol
Exact Mass364.92
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
SMILESO=C(O)c1ccc(Sc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C14H8BrNO2S2/c15-10-7-8(5-6-9(10)13(17)18)19-14-16-11-3-1-2-4-12(11)20-14/h1-7H,(H,17,18)
InChIKeyPOIZTWWQNAVEEA-UHFFFAOYSA-N
XLogP4.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
CID 107282647
2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
CID 115547402
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156
6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid
CID 54919493
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
CID 163364545
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696
1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 115939134
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide
CID 163752210
2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid
CID 114788766

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid (CID 107282625) is 4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid is O=C(O)c1ccc(Sc2nc3ccccc3s2)cc1Br.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid?
The InChIKey is POIZTWWQNAVEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2S2/c15-10-7-8(5-6-9(10)13(17)18)19-14-16-11-3-1-2-4-12(11)20-14/h1-7H,(H,17,18).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid?
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid has a molecular weight of 366.26 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid is sourced from PubChem (CID 107282625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).