2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C17H20N2O4S2 — CID 2250569

IUPAC2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOc1ccc(/C=C2\SC(=S)N(CC(=O)OCCN(C)C)C2=O)cc1
InChIInChI=1S/C17H20N2O4S2/c1-18(2)8-9-23-15(20)11-19-16(21)14(25-17(19)24)10-12-4-6-13(22-3)7-5-12/h4-7,10H,8-9,11H2,1-3H3/b14-10-
InChIKeyJQLIPPHGBLEAJW-UVTDQMKNSA-N
MW380.49 g/mol
LogP2.00
Rot. Bonds7

About 2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 2250569) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID2250569
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOc1ccc(/C=C2\SC(=S)N(CC(=O)OCCN(C)C)C2=O)cc1
InChIInChI=1S/C17H20N2O4S2/c1-18(2)8-9-23-15(20)11-19-16(21)14(25-17(19)24)10-12-4-6-13(22-3)7-5-12/h4-7,10H,8-9,11H2,1-3H3/b14-10-
InChIKeyJQLIPPHGBLEAJW-UVTDQMKNSA-N
XLogP2.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 3118329
2-(dimethylamino)ethyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate;hydrochloride
CID 5337920
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
butyl 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 3118328
(5Z)-3-ethyl-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350333
propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4671110
2-(dimethylamino)ethyl 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2904187
butyl 2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19172929
(4-nitrophenyl)methyl 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 5114784
3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3537593
(5Z)-3-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2179891
2-methylpropyl 2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182508

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 2250569) is 2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is COc1ccc(/C=C2\SC(=S)N(CC(=O)OCCN(C)C)C2=O)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JQLIPPHGBLEAJW-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-18(2)8-9-23-15(20)11-19-16(21)14(25-17(19)24)10-12-4-6-13(22-3)7-5-12/h4-7,10H,8-9,11H2,1-3H3/b14-10-.
What are the key properties of 2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 380.49 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2250569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).