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

C19H14N2O5S2 — CID 6532043

IUPAC2-hydroxy-5-[[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)c(C(=O)O)c3)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)20-12-6-7-14(22)13(9-12)18(25)26/h2-9,22H,1H3,(H,20,23)(H,25,26)/b15-8-
InChIKeyIWAOXWKLBARIJM-NVNXTCNLSA-N
MW414.46 g/mol
LogP3.17
Rot. Bonds4

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

2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid (PubChem CID 6532043) has the molecular formula C19H14N2O5S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
PubChem CID6532043
Molecular FormulaC19H14N2O5S2
Molecular Weight414.46 g/mol
Exact Mass414.03
IUPAC Name2-hydroxy-5-[[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)c(C(=O)O)c3)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)20-12-6-7-14(22)13(9-12)18(25)26/h2-9,22H,1H3,(H,20,23)(H,25,26)/b15-8-
InChIKeyIWAOXWKLBARIJM-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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6532036
5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6533031
5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid
CID 34063887
N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762860
N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6207253
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 4762909
4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 7193019
4-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]butanoic acid
CID 6388385
(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid
CID 7657258
5-[3-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 7642658
N-[2-(4-hydroxyphenyl)ethyl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6226710
(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
CID 7657265

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid (CID 6532043) is 2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[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)c(C(=O)O)c3)cc2)SC1=S.
What is the InChIKey of 2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
The InChIKey is IWAOXWKLBARIJM-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)20-12-6-7-14(22)13(9-12)18(25)26/h2-9,22H,1H3,(H,20,23)(H,25,26)/b15-8-.
What are the key properties of 2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
2-hydroxy-5-[[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 2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 6532043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).