3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide

C24H21BrN2O3S — CID 93125670

IUPAC3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
SMILESCCOc1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C24H21BrN2O3S/c1-2-30-21-12-10-20(11-13-21)27-22(28)15-31-24(27)16-6-8-19(9-7-16)26-23(29)17-4-3-5-18(25)14-17/h3-14,24H,2,15H2,1H3,(H,26,29)/t24-/m1/s1
InChIKeyVBXJFQYPSNTAIM-XMMPIXPASA-N
MW497.41 g/mol
LogP5.88
Rot. Bonds6

About 3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide

3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide (PubChem CID 93125670) has the molecular formula C24H21BrN2O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is 3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
PubChem CID93125670
Molecular FormulaC24H21BrN2O3S
Molecular Weight497.41 g/mol
Exact Mass496.05
IUPAC Name3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
SMILESCCOc1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C24H21BrN2O3S/c1-2-30-21-12-10-20(11-13-21)27-22(28)15-31-24(27)16-6-8-19(9-7-16)26-23(29)17-4-3-5-18(25)14-17/h3-14,24H,2,15H2,1H3,(H,26,29)/t24-/m1/s1
InChIKeyVBXJFQYPSNTAIM-XMMPIXPASA-N
XLogP5.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125663
N-[4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-ethylbenzamide
CID 93125682
N-[4-[2-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 23958782
N-[4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 93125671
2-(3-bromophenyl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 3288402
4-butyl-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125677
N-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide
CID 93125713
4-butoxy-N-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125732
3-methoxy-N-[4-(4-oxo-3-phenyl-1,3-thiazolidin-2-yl)phenyl]benzamide
CID 42804066
3-chloro-N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125976
4-bromo-N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125956
4-butoxy-N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 42667006

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide (CID 93125670) is 3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide is CCOc1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1.
What is the InChIKey of 3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide?
The InChIKey is VBXJFQYPSNTAIM-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21BrN2O3S/c1-2-30-21-12-10-20(11-13-21)27-22(28)15-31-24(27)16-6-8-19(9-7-16)26-23(29)17-4-3-5-18(25)14-17/h3-14,24H,2,15H2,1H3,(H,26,29)/t24-/m1/s1.
What are the key properties of 3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide?
3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide has a molecular weight of 497.41 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide is sourced from PubChem (CID 93125670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).