3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid

C15H9NO6S — CID 11530037

IUPAC3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid
SMILESO=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3O)o2)S1
InChIInChI=1S/C15H9NO6S/c17-10-3-1-7(14(19)20)5-9(10)11-4-2-8(22-11)6-12-13(18)16-15(21)23-12/h1-6,17H,(H,19,20)(H,16,18,21)/b12-6-
InChIKeyAEGDYADXTPTSAK-SDQBBNPISA-N
MW331.31 g/mol
LogP2.67
Rot. Bonds3

About 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid

3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid (PubChem CID 11530037) has the molecular formula C15H9NO6S and a molecular weight of 331.31 g/mol. Its IUPAC name is 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid
PubChem CID11530037
Molecular FormulaC15H9NO6S
Molecular Weight331.31 g/mol
Exact Mass331.02
IUPAC Name3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid
SMILESO=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3O)o2)S1
InChIInChI=1S/C15H9NO6S/c17-10-3-1-7(14(19)20)5-9(10)11-4-2-8(22-11)6-12-13(18)16-15(21)23-12/h1-6,17H,(H,19,20)(H,16,18,21)/b12-6-
InChIKeyAEGDYADXTPTSAK-SDQBBNPISA-N
XLogP2.67
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_G(7)', '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 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid (CID 11530037) is 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid is O=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3O)o2)S1.
What is the InChIKey of 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid?
The InChIKey is AEGDYADXTPTSAK-SDQBBNPISA-N. The full InChI is InChI=1S/C15H9NO6S/c17-10-3-1-7(14(19)20)5-9(10)11-4-2-8(22-11)6-12-13(18)16-15(21)23-12/h1-6,17H,(H,19,20)(H,16,18,21)/b12-6-.
What are the key properties of 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid?
3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid has a molecular weight of 331.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-hydroxybenzoic acid is sourced from PubChem (CID 11530037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).