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

C17H19Cl3N2O3S2 — CID 2851374

IUPAC2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride
SMILESCN(C)CCOC(=O)CCN1C(=O)C(=Cc2ccc(Cl)cc2Cl)SC1=S.Cl
InChIInChI=1S/C17H18Cl2N2O3S2.ClH/c1-20(2)7-8-24-15(22)5-6-21-16(23)14(26-17(21)25)9-11-3-4-12(18)10-13(11)19;/h3-4,9-10H,5-8H2,1-2H3;1H
InChIKeyWMHLEBHMZFBCNP-UHFFFAOYSA-N
MW469.84 g/mol
LogP4.11
Rot. Bonds7

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

2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride (PubChem CID 2851374) has the molecular formula C17H19Cl3N2O3S2 and a molecular weight of 469.84 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride
PubChem CID2851374
Molecular FormulaC17H19Cl3N2O3S2
Molecular Weight469.84 g/mol
Exact Mass467.99
IUPAC Name2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride
SMILESCN(C)CCOC(=O)CCN1C(=O)C(=Cc2ccc(Cl)cc2Cl)SC1=S.Cl
InChIInChI=1S/C17H18Cl2N2O3S2.ClH/c1-20(2)7-8-24-15(22)5-6-21-16(23)14(26-17(21)25)9-11-3-4-12(18)10-13(11)19;/h3-4,9-10H,5-8H2,1-2H3;1H
InChIKeyWMHLEBHMZFBCNP-UHFFFAOYSA-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

2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride
CID 5341298
2-(dimethylamino)ethyl 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 3118329
(5Z)-3-butyl-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145727
N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
CID 2855920
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
propyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182392
3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1308490
5-[(2,4-dichlorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515022
2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium
CID 5109883
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252220
2-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]ethyl-dimethylazanium
CID 7658316

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride (CID 2851374) is 2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride is CN(C)CCOC(=O)CCN1C(=O)C(=Cc2ccc(Cl)cc2Cl)SC1=S.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride?
The InChIKey is WMHLEBHMZFBCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3S2.ClH/c1-20(2)7-8-24-15(22)5-6-21-16(23)14(26-17(21)25)9-11-3-4-12(18)10-13(11)19;/h3-4,9-10H,5-8H2,1-2H3;1H.
What are the key properties of 2-(dimethylamino)ethyl 3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride?
2-(dimethylamino)ethyl 3-[5-[(2,4-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-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;hydrochloride is sourced from PubChem (CID 2851374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).