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

C14H8BrNO2S2 — CID 82800722

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
SMILESO=C(O)c1ccc(Sc2nc3ccccc3s2)c(Br)c1
InChIInChI=1S/C14H8BrNO2S2/c15-9-7-8(13(17)18)5-6-11(9)19-14-16-10-3-1-2-4-12(10)20-14/h1-7H,(H,17,18)
InChIKeyHWVHQUNAZSWWAA-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.91
Rot. Bonds3

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

4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid (PubChem CID 82800722) has the molecular formula C14H8BrNO2S2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
PubChem CID82800722
Molecular FormulaC14H8BrNO2S2
Molecular Weight366.26 g/mol
Exact Mass364.92
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
SMILESO=C(O)c1ccc(Sc2nc3ccccc3s2)c(Br)c1
InChIInChI=1S/C14H8BrNO2S2/c15-9-7-8(13(17)18)5-6-11(9)19-14-16-10-3-1-2-4-12(10)20-14/h1-7H,(H,17,18)
InChIKeyHWVHQUNAZSWWAA-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)-2-bromobenzoic acid
CID 107282625
3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 82802855
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
1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol
CID 82973200
3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid
CID 57011951
3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 82802076
6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid
CID 54919493
1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid
CID 19698753
1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione
CID 21235711
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid (CID 82800722) is 4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid is O=C(O)c1ccc(Sc2nc3ccccc3s2)c(Br)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid?
The InChIKey is HWVHQUNAZSWWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2S2/c15-9-7-8(13(17)18)5-6-11(9)19-14-16-10-3-1-2-4-12(10)20-14/h1-7H,(H,17,18).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid?
4-(1,3-benzothiazol-2-ylsulfanyl)-3-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)-3-bromobenzoic acid is sourced from PubChem (CID 82800722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).