4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C13H18N2O3S2 — CID 72655210

IUPAC4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(=CN(C)C)C=C1SC(=S)N(CCCC(=O)O)C1=O
InChIInChI=1S/C13H18N2O3S2/c1-9(8-14(2)3)7-10-12(18)15(13(19)20-10)6-4-5-11(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyFSDPZSVVYYLAGW-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.06
Rot. Bonds6

About 4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655210) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72655210
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(=CN(C)C)C=C1SC(=S)N(CCCC(=O)O)C1=O
InChIInChI=1S/C13H18N2O3S2/c1-9(8-14(2)3)7-10-12(18)15(13(19)20-10)6-4-5-11(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyFSDPZSVVYYLAGW-UHFFFAOYSA-N
XLogP2.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
CID 16630551
3-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630489
4-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199031
2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 6531708
4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 2040656
4-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652994
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531639
4-[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 14461601
4-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6206726
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
N-cyclopentyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4760355

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655210) is 4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CC(=CN(C)C)C=C1SC(=S)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is FSDPZSVVYYLAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-9(8-14(2)3)7-10-12(18)15(13(19)20-10)6-4-5-11(16)17/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 314.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(dimethylamino)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).