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

C20H19N3O5S — CID 17389021

IUPAC4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(CC1S/C(=N\c2ccccc2)N(CCO)C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O5S/c24-11-10-23-18(26)16(29-20(23)22-14-4-2-1-3-5-14)12-17(25)21-15-8-6-13(7-9-15)19(27)28/h1-9,16,24H,10-12H2,(H,21,25)(H,27,28)/b22-20-
InChIKeyNVELQRSCTJTPSB-XDOYNYLZSA-N
MW413.46 g/mol
LogP2.34
Rot. Bonds7

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

4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 17389021) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID17389021
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(CC1S/C(=N\c2ccccc2)N(CCO)C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O5S/c24-11-10-23-18(26)16(29-20(23)22-14-4-2-1-3-5-14)12-17(25)21-15-8-6-13(7-9-15)19(27)28/h1-9,16,24H,10-12H2,(H,21,25)(H,27,28)/b22-20-
InChIKeyNVELQRSCTJTPSB-XDOYNYLZSA-N
XLogP2.34
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3581859
4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 29011034
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 17385719
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
2-[(5S)-3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8715689
2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-fluorophenyl)acetamide
CID 17382438
N-naphthalen-2-yl-2-[(5S)-4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-yl]acetamide
CID 7974054
N-(4-nitrophenyl)-2-[(5S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 40732511
4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4024054
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 171982150
4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3534872

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 17389021) is 4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is O=C(CC1S/C(=N\c2ccccc2)N(CCO)C1=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is NVELQRSCTJTPSB-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3O5S/c24-11-10-23-18(26)16(29-20(23)22-14-4-2-1-3-5-14)12-17(25)21-15-8-6-13(7-9-15)19(27)28/h1-9,16,24H,10-12H2,(H,21,25)(H,27,28)/b22-20-.
What are the key properties of 4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 413.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 17389021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).