5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H23N3OS3 — CID 57294366

IUPAC5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C=C2SC(=S)N(CCCCSc3ccncc3)C2=O)cc1
InChIInChI=1S/C21H23N3OS3/c1-23(2)17-7-5-16(6-8-17)15-19-20(25)24(21(26)28-19)13-3-4-14-27-18-9-11-22-12-10-18/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyKKURKUORKCGCQX-UHFFFAOYSA-N
MW429.64 g/mol
LogP4.92
Rot. Bonds8

About 5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 57294366) has the molecular formula C21H23N3OS3 and a molecular weight of 429.64 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID57294366
Molecular FormulaC21H23N3OS3
Molecular Weight429.64 g/mol
Exact Mass429.10
IUPAC Name5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C=C2SC(=S)N(CCCCSc3ccncc3)C2=O)cc1
InChIInChI=1S/C21H23N3OS3/c1-23(2)17-7-5-16(6-8-17)15-19-20(25)24(21(26)28-19)13-3-4-14-27-18-9-11-22-12-10-18/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyKKURKUORKCGCQX-UHFFFAOYSA-N
XLogP4.92
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5067884
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
(5E)-3-(2-cyclopentylethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2177940
methyl 6-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2788704
ethyl 4-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182881
(5E)-3-acetyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6378720
3-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515150
2-[[2-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6385963
(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 2320591
N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide
CID 4759029

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 57294366) is 5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(C=C2SC(=S)N(CCCCSc3ccncc3)C2=O)cc1.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KKURKUORKCGCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS3/c1-23(2)17-7-5-16(6-8-17)15-19-20(25)24(21(26)28-19)13-3-4-14-27-18-9-11-22-12-10-18/h5-12,15H,3-4,13-14H2,1-2H3.
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 429.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 57294366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).