4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C26H23N3O4S — CID 29011034

IUPAC4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23N3O4S/c30-23(27-21-13-11-19(12-14-21)25(32)33)17-22-24(31)29(16-15-18-7-3-1-4-8-18)26(34-22)28-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,27,30)(H,32,33)/b28-26-/t22-/m1/s1
InChIKeyFPOQSOLHVOMUTQ-HMHYKHAESA-N
MW473.55 g/mol
LogP4.59
Rot. Bonds8

About 4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 29011034) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID29011034
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23N3O4S/c30-23(27-21-13-11-19(12-14-21)25(32)33)17-22-24(31)29(16-15-18-7-3-1-4-8-18)26(34-22)28-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,27,30)(H,32,33)/b28-26-/t22-/m1/s1
InChIKeyFPOQSOLHVOMUTQ-HMHYKHAESA-N
XLogP4.59
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 17389021
4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3581859
N-(4-nitrophenyl)-2-[(5S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 40732511
4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 98308143
4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830390
N-(4-methoxyphenyl)-2-[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 3458943
2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-fluorophenyl)acetamide
CID 17382438
4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830391
2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 40938601
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
N-methyl-2-[(5S)-4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 28748359
4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4024054

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 29011034) is 4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is FPOQSOLHVOMUTQ-HMHYKHAESA-N. The full InChI is InChI=1S/C26H23N3O4S/c30-23(27-21-13-11-19(12-14-21)25(32)33)17-22-24(31)29(16-15-18-7-3-1-4-8-18)26(34-22)28-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,27,30)(H,32,33)/b28-26-/t22-/m1/s1.
What are the key properties of 4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 473.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 29011034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).