(5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H25N3OS2 — CID 18772742

IUPAC(5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(N2CCCC2)ccc1/C=C1/SC(=S)N(c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C23H25N3OS2/c1-16-14-20(25-12-4-5-13-25)7-6-17(16)15-21-22(27)26(23(28)29-21)19-10-8-18(9-11-19)24(2)3/h6-11,14-15H,4-5,12-13H2,1-3H3/b21-15+
InChIKeyCNIUBIODLOPXJE-RCCKNPSSSA-N
MW423.61 g/mol
LogP5.07
Rot. Bonds4

About (5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18772742) has the molecular formula C23H25N3OS2 and a molecular weight of 423.61 g/mol. Its IUPAC name is (5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18772742
Molecular FormulaC23H25N3OS2
Molecular Weight423.61 g/mol
Exact Mass423.14
IUPAC Name(5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(N2CCCC2)ccc1/C=C1/SC(=S)N(c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C23H25N3OS2/c1-16-14-20(25-12-4-5-13-25)7-6-17(16)15-21-22(27)26(23(28)29-21)19-10-8-18(9-11-19)24(2)3/h6-11,14-15H,4-5,12-13H2,1-3H3/b21-15+
InChIKeyCNIUBIODLOPXJE-RCCKNPSSSA-N
XLogP5.07
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.61
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126114011
(5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063558
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719673
3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5052247
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356554
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351297
(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126332462
(5Z)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320607
5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498682
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1499349
2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54686952
(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1308809

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18772742) is (5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(N2CCCC2)ccc1/C=C1/SC(=S)N(c2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of (5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CNIUBIODLOPXJE-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H25N3OS2/c1-16-14-20(25-12-4-5-13-25)7-6-17(16)15-21-22(27)26(23(28)29-21)19-10-8-18(9-11-19)24(2)3/h6-11,14-15H,4-5,12-13H2,1-3H3/b21-15+.
What are the key properties of (5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 423.61 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18772742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).