2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C21H26N2O3S2 — CID 6531708

IUPAC2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCC(/C=C1\SC(=S)N(CCCC(=O)OCCN(C)C)C1=O)=C\c1ccccc1
InChIInChI=1S/C21H26N2O3S2/c1-16(14-17-8-5-4-6-9-17)15-18-20(25)23(21(27)28-18)11-7-10-19(24)26-13-12-22(2)3/h4-6,8-9,14-15H,7,10-13H2,1-3H3/b16-14+,18-15-
InChIKeyGYPRGJDGABKNGR-BEQKSFQUSA-N
MW418.58 g/mol
LogP3.72
Rot. Bonds9

About 2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 6531708) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID6531708
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCC(/C=C1\SC(=S)N(CCCC(=O)OCCN(C)C)C1=O)=C\c1ccccc1
InChIInChI=1S/C21H26N2O3S2/c1-16(14-17-8-5-4-6-9-17)15-18-20(25)23(21(27)28-18)11-7-10-19(24)26-13-12-22(2)3/h4-6,8-9,14-15H,7,10-13H2,1-3H3/b16-14+,18-15-
InChIKeyGYPRGJDGABKNGR-BEQKSFQUSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.72
H-Bond Donors ≤ 50
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

6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
(5Z)-3-(3-hydroxypropyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409314
(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
2-(dimethylamino)ethyl 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2904187
2-(dimethylamino)ethyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate;hydrochloride
CID 5337920
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
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531700
2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 6531736
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
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
methyl 2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384019
N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531695

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of 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) is 2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CC(/C=C1\SC(=S)N(CCCC(=O)OCCN(C)C)C1=O)=C\c1ccccc1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is GYPRGJDGABKNGR-BEQKSFQUSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-16(14-17-8-5-4-6-9-17)15-18-20(25)23(21(27)28-18)11-7-10-19(24)26-13-12-22(2)3/h4-6,8-9,14-15H,7,10-13H2,1-3H3/b16-14+,18-15-.
What are the key properties of 2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 418.58 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 6531708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).