5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid

C19H14N2O5S2 — CID 6532044

IUPAC5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2)SC1=S
InChIInChI=1S/C19H14N2O5S2/c1-21-17(24)15(28-19(21)27)8-10-2-4-11(5-3-10)16(23)20-14-7-6-12(22)9-13(14)18(25)26/h2-9,22H,1H3,(H,20,23)(H,25,26)/b15-8-
InChIKeyUXOBGYANDXUOGZ-NVNXTCNLSA-N
MW414.46 g/mol
LogP3.17
Rot. Bonds4

About 5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid

5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid (PubChem CID 6532044) has the molecular formula C19H14N2O5S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
PubChem CID6532044
Molecular FormulaC19H14N2O5S2
Molecular Weight414.46 g/mol
Exact Mass414.03
IUPAC Name5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2)SC1=S
InChIInChI=1S/C19H14N2O5S2/c1-21-17(24)15(28-19(21)27)8-10-2-4-11(5-3-10)16(23)20-14-7-6-12(22)9-13(14)18(25)26/h2-9,22H,1H3,(H,20,23)(H,25,26)/b15-8-
InChIKeyUXOBGYANDXUOGZ-NVNXTCNLSA-N
XLogP3.17
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_F(2)', '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 5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid (CID 6532044) is 5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid is CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2)SC1=S.
What is the InChIKey of 5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
The InChIKey is UXOBGYANDXUOGZ-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H14N2O5S2/c1-21-17(24)15(28-19(21)27)8-10-2-4-11(5-3-10)16(23)20-14-7-6-12(22)9-13(14)18(25)26/h2-9,22H,1H3,(H,20,23)(H,25,26)/b15-8-.
What are the key properties of 5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid has a molecular weight of 414.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 6532044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).