2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride

C17H19Cl3N2O3S2 — CID 5341298

IUPAC2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride
SMILESCN(C)CCOC(=O)CCN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S.Cl
InChIInChI=1S/C17H18Cl2N2O3S2.ClH/c1-20(2)8-9-24-15(22)6-7-21-16(23)14(26-17(21)25)10-11-12(18)4-3-5-13(11)19;/h3-5,10H,6-9H2,1-2H3;1H/b14-10-;
InChIKeyQTWKYWAARIEFON-DZOOLQPHSA-N
MW469.84 g/mol
LogP4.11
Rot. Bonds7

About 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride

2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride (PubChem CID 5341298) has the molecular formula C17H19Cl3N2O3S2 and a molecular weight of 469.84 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride
PubChem CID5341298
Molecular FormulaC17H19Cl3N2O3S2
Molecular Weight469.84 g/mol
Exact Mass467.99
IUPAC Name2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride
SMILESCN(C)CCOC(=O)CCN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S.Cl
InChIInChI=1S/C17H18Cl2N2O3S2.ClH/c1-20(2)8-9-24-15(22)6-7-21-16(23)14(26-17(21)25)10-11-12(18)4-3-5-13(11)19;/h3-5,10H,6-9H2,1-2H3;1H/b14-10-;
InChIKeyQTWKYWAARIEFON-DZOOLQPHSA-N
XLogP4.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.84
LogP ≤ 54.11
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

propyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182392
2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride
CID 2851374
2-(dimethylamino)ethyl 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 3118329
2-(dimethylamino)ethyl 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2904187
ethyl 4-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182403
2-(dimethylamino)ethyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate;hydrochloride
CID 5337920
2-methylpropyl 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182395
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344342
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252407
2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium
CID 5109883
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
2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2250569

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride (CID 5341298) is 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride is CN(C)CCOC(=O)CCN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride?
The InChIKey is QTWKYWAARIEFON-DZOOLQPHSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3S2.ClH/c1-20(2)8-9-24-15(22)6-7-21-16(23)14(26-17(21)25)10-11-12(18)4-3-5-13(11)19;/h3-5,10H,6-9H2,1-2H3;1H/b14-10-;.
What are the key properties of 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride?
2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride has a molecular weight of 469.84 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride is sourced from PubChem (CID 5341298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).