4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid

C19H15NO5S2 — CID 4762033

IUPAC4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
SMILESCCOc1ccc(C=C2SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)cc1
InChIInChI=1S/C19H15NO5S2/c1-2-25-13-6-3-11(4-7-13)9-16-17(22)20(19(26)27-16)12-5-8-14(18(23)24)15(21)10-12/h3-10,21H,2H2,1H3,(H,23,24)
InChIKeyHJLYFFKICRPBSM-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.89
Rot. Bonds5

About 4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid

4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid (PubChem CID 4762033) has the molecular formula C19H15NO5S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
PubChem CID4762033
Molecular FormulaC19H15NO5S2
Molecular Weight401.47 g/mol
Exact Mass401.04
IUPAC Name4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
SMILESCCOc1ccc(C=C2SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)cc1
InChIInChI=1S/C19H15NO5S2/c1-2-25-13-6-3-11(4-7-13)9-16-17(22)20(19(26)27-16)12-5-8-14(18(23)24)15(21)10-12/h3-10,21H,2H2,1H3,(H,23,24)
InChIKeyHJLYFFKICRPBSM-UHFFFAOYSA-N
XLogP3.89
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206354
2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411225
4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 6206475
2-hydroxy-4-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761941
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 4761940
2-hydroxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206353
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 43861223
ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174558
(5Z)-3-(4-ethoxyphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6023649
2-hydroxy-4-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431792

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid (CID 4762033) is 4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid is CCOc1ccc(C=C2SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)cc1.
What is the InChIKey of 4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
The InChIKey is HJLYFFKICRPBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5S2/c1-2-25-13-6-3-11(4-7-13)9-16-17(22)20(19(26)27-16)12-5-8-14(18(23)24)15(21)10-12/h3-10,21H,2H2,1H3,(H,23,24).
What are the key properties of 4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid?
4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid has a molecular weight of 401.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 4762033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).