2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid

C21H18N2O7S — CID 43863998

IUPAC2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
SMILESCCc1ccc(N2C(=O)SC(CC(=O)Nc3cc(C(=O)O)ccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C21H18N2O7S/c1-2-11-3-6-13(7-4-11)23-18(25)16(31-21(23)30)10-17(24)22-15-9-12(19(26)27)5-8-14(15)20(28)29/h3-9,16H,2,10H2,1H3,(H,22,24)(H,26,27)(H,28,29)
InChIKeyQVCCDGAKVSGJDB-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.24
Rot. Bonds7

About 2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid

2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid (PubChem CID 43863998) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid.

Molecular Properties

Compound Name2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
PubChem CID43863998
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Name2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
SMILESCCc1ccc(N2C(=O)SC(CC(=O)Nc3cc(C(=O)O)ccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C21H18N2O7S/c1-2-11-3-6-13(7-4-11)23-18(25)16(31-21(23)30)10-17(24)22-15-9-12(19(26)27)5-8-14(15)20(28)29/h3-9,16H,2,10H2,1H3,(H,22,24)(H,26,27)(H,28,29)
InChIKeyQVCCDGAKVSGJDB-UHFFFAOYSA-N
XLogP3.24
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_D(3)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid?
The IUPAC name of 2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid (CID 43863998) is 2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid.
What is the SMILES notation for 2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid?
The canonical SMILES for 2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid is CCc1ccc(N2C(=O)SC(CC(=O)Nc3cc(C(=O)O)ccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid?
The InChIKey is QVCCDGAKVSGJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-2-11-3-6-13(7-4-11)23-18(25)16(31-21(23)30)10-17(24)22-15-9-12(19(26)27)5-8-14(15)20(28)29/h3-9,16H,2,10H2,1H3,(H,22,24)(H,26,27)(H,28,29).
What are the key properties of 2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid?
2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid has a molecular weight of 442.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid is sourced from PubChem (CID 43863998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).