3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C15H16N2O3S2 — CID 1416320

IUPAC3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCN(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1
InChIInChI=1S/C15H16N2O3S2/c1-16(2)11-5-3-10(4-6-11)9-12-14(20)17(15(21)22-12)8-7-13(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)/b12-9-
InChIKeyGKOFEHBEXPYGCD-XFXZXTDPSA-N
MW336.44 g/mol
LogP2.43
Rot. Bonds5

About 3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 1416320) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID1416320
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCN(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1
InChIInChI=1S/C15H16N2O3S2/c1-16(2)11-5-3-10(4-6-11)9-12-14(20)17(15(21)22-12)8-7-13(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)/b12-9-
InChIKeyGKOFEHBEXPYGCD-XFXZXTDPSA-N
XLogP2.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5067884
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
3-[4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 57162897
3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 18754355
2-[[2-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6385963
(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 2320591
(5E)-3-(2-cyclopentylethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2177940
3-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126106033
3-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 158135642
3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol
CID 6447805

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 1416320) is 3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CN(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1.
What is the InChIKey of 3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is GKOFEHBEXPYGCD-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-16(2)11-5-3-10(4-6-11)9-12-14(20)17(15(21)22-12)8-7-13(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)/b12-9-.
What are the key properties of 3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 336.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 1416320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).