4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

C15H14N2O4S2 — CID 27409731

IUPAC4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2/SC(=S)N(N3CCOCC3)C2=O)cc1
InChIInChI=1S/C15H14N2O4S2/c18-13-12(9-10-1-3-11(4-2-10)14(19)20)23-15(22)17(13)16-5-7-21-8-6-16/h1-4,9H,5-8H2,(H,19,20)/b12-9+
InChIKeyJBVJYCWYMOEHTE-FMIVXFBMSA-N
MW350.42 g/mol
LogP1.83
Rot. Bonds3

About 4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (PubChem CID 27409731) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
PubChem CID27409731
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC Name4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2/SC(=S)N(N3CCOCC3)C2=O)cc1
InChIInChI=1S/C15H14N2O4S2/c18-13-12(9-10-1-3-11(4-2-10)14(19)20)23-15(22)17(13)16-5-7-21-8-6-16/h1-4,9H,5-8H2,(H,19,20)/b12-9+
InChIKeyJBVJYCWYMOEHTE-FMIVXFBMSA-N
XLogP1.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
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'}

Analyze 4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4763612
(5Z)-3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2029627
4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 27409478
3-morpholin-4-yl-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4763594
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6520016
3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3959380
4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1232215
4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 4710281
5-[(2,5-dimethoxyphenyl)methylidene]-3-morpholin-4-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4763598
2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 4710765
4-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527906
4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 119054003

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (CID 27409731) is 4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is O=C(O)c1ccc(/C=C2/SC(=S)N(N3CCOCC3)C2=O)cc1.
What is the InChIKey of 4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The InChIKey is JBVJYCWYMOEHTE-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c18-13-12(9-10-1-3-11(4-2-10)14(19)20)23-15(22)17(13)16-5-7-21-8-6-16/h1-4,9H,5-8H2,(H,19,20)/b12-9+.
What are the key properties of 4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid has a molecular weight of 350.42 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 27409731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).