2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid

C17H12N2O6S2 — CID 7641262

IUPAC2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid
SMILESO=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C17H12N2O6S2/c20-9-3-4-12(11(6-9)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7+
InChIKeyJUUAEHAKSHSTGH-NTUHNPAUSA-N
MW404.43 g/mol
LogP2.52
Rot. Bonds5

About 2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid

2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid (PubChem CID 7641262) has the molecular formula C17H12N2O6S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid
PubChem CID7641262
Molecular FormulaC17H12N2O6S2
Molecular Weight404.43 g/mol
Exact Mass404.01
IUPAC Name2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid
SMILESO=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C17H12N2O6S2/c20-9-3-4-12(11(6-9)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7+
InChIKeyJUUAEHAKSHSTGH-NTUHNPAUSA-N
XLogP2.52
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid (CID 7641262) is 2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid is O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid?
The InChIKey is JUUAEHAKSHSTGH-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H12N2O6S2/c20-9-3-4-12(11(6-9)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7+.
What are the key properties of 2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid?
2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid has a molecular weight of 404.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 7641262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).