3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

C21H16N2O4S — CID 3155761

IUPAC3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)SC(Nc3cccc4ccccc34)C2=O)c1
InChIInChI=1S/C21H16N2O4S/c24-19-18(22-17-10-4-7-14-6-1-2-9-16(14)17)28-21(27)23(19)12-13-5-3-8-15(11-13)20(25)26/h1-11,18,22H,12H2,(H,25,26)
InChIKeyLYXBWZYFSOUZHF-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.17
Rot. Bonds5

About 3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 3155761) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID3155761
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)SC(Nc3cccc4ccccc34)C2=O)c1
InChIInChI=1S/C21H16N2O4S/c24-19-18(22-17-10-4-7-14-6-1-2-9-16(14)17)28-21(27)23(19)12-13-5-3-8-15(11-13)20(25)26/h1-11,18,22H,12H2,(H,25,26)
InChIKeyLYXBWZYFSOUZHF-UHFFFAOYSA-N
XLogP4.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 3155761) is 3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)SC(Nc3cccc4ccccc34)C2=O)c1.
What is the InChIKey of 3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is LYXBWZYFSOUZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-19-18(22-17-10-4-7-14-6-1-2-9-16(14)17)28-21(27)23(19)12-13-5-3-8-15(11-13)20(25)26/h1-11,18,22H,12H2,(H,25,26).
What are the key properties of 3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 392.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 3155761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).