3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid

C16H12BrNO3S — CID 3288401

IUPAC3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CSC2c2cccc(Br)c2)c1
InChIInChI=1S/C16H12BrNO3S/c17-12-5-1-3-10(7-12)15-18(14(19)9-22-15)13-6-2-4-11(8-13)16(20)21/h1-8,15H,9H2,(H,20,21)
InChIKeyFEXZVQFAHANLJB-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.93
Rot. Bonds3

About 3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid

3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 3288401) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID3288401
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CSC2c2cccc(Br)c2)c1
InChIInChI=1S/C16H12BrNO3S/c17-12-5-1-3-10(7-12)15-18(14(19)9-22-15)13-6-2-4-11(8-13)16(20)21/h1-8,15H,9H2,(H,20,21)
InChIKeyFEXZVQFAHANLJB-UHFFFAOYSA-N
XLogP3.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
CID 3445359
2-(3-bromophenyl)-3-(3-chloro-4-methylphenyl)-1,3-thiazolidin-4-one
CID 3288399
2-(3-bromophenyl)-3-(4-iodophenyl)-1,3-thiazolidin-4-one
CID 3279534
3-bromo-N-[3-[(2R)-3-(3-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127167
2-(3-bromophenyl)-3-phenyl-1,3-thiazinan-4-one
CID 155321583
2-(3-bromophenyl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 3288402
N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide
CID 1227367
(2S)-3-[4-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]phenyl]-2-phenyl-1,3-thiazolidin-4-one
CID 1041463
3-bromo-N-[3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 42806145
N-[3-[(2R)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127627
5-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxypentanamide
CID 132559048
ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
CID 139227438

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (CID 3288401) is 3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)CSC2c2cccc(Br)c2)c1.
What is the InChIKey of 3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is FEXZVQFAHANLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c17-12-5-1-3-10(7-12)15-18(14(19)9-22-15)13-6-2-4-11(8-13)16(20)21/h1-8,15H,9H2,(H,20,21).
What are the key properties of 3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 378.25 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 3288401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).