2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid

C20H16N2O6S — CID 6237139

IUPAC2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid
SMILESO=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C20H16N2O6S/c23-13-6-7-15(14(11-13)19(26)27)21-17(24)8-9-22-18(25)16(29-20(22)28)10-12-4-2-1-3-5-12/h1-7,10-11,23H,8-9H2,(H,21,24)(H,26,27)/b16-10-
InChIKeyYPVYJHQJKBZMHQ-YBEGLDIGSA-N
MW412.42 g/mol
LogP3.16
Rot. Bonds6

About 2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid

2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid (PubChem CID 6237139) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid
PubChem CID6237139
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid
SMILESO=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C20H16N2O6S/c23-13-6-7-15(14(11-13)19(26)27)21-17(24)8-9-22-18(25)16(29-20(22)28)10-12-4-2-1-3-5-12/h1-7,10-11,23H,8-9H2,(H,21,24)(H,26,27)/b16-10-
InChIKeyYPVYJHQJKBZMHQ-YBEGLDIGSA-N
XLogP3.16
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid (CID 6237139) is 2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid is O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid?
The InChIKey is YPVYJHQJKBZMHQ-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H16N2O6S/c23-13-6-7-15(14(11-13)19(26)27)21-17(24)8-9-22-18(25)16(29-20(22)28)10-12-4-2-1-3-5-12/h1-7,10-11,23H,8-9H2,(H,21,24)(H,26,27)/b16-10-.
What are the key properties of 2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid?
2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid has a molecular weight of 412.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid is sourced from PubChem (CID 6237139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).