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

C24H21N3OS2 — CID 122713710

IUPAC(5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2\SC(=S)N(c3ccc(Nc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C24H21N3OS2/c1-26(2)20-12-8-17(9-13-20)16-22-23(28)27(24(29)30-22)21-14-10-19(11-15-21)25-18-6-4-3-5-7-18/h3-16,25H,1-2H3/b22-16-
InChIKeyVRKATPOCQOXYNB-JWGURIENSA-N
MW431.59 g/mol
LogP5.90
Rot. Bonds5

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

(5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713710) has the molecular formula C24H21N3OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is (5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713710
Molecular FormulaC24H21N3OS2
Molecular Weight431.59 g/mol
Exact Mass431.11
IUPAC Name(5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2\SC(=S)N(c3ccc(Nc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C24H21N3OS2/c1-26(2)20-12-8-17(9-13-20)16-22-23(28)27(24(29)30-22)21-14-10-19(11-15-21)25-18-6-4-3-5-7-18/h3-16,25H,1-2H3/b22-16-
InChIKeyVRKATPOCQOXYNB-JWGURIENSA-N
XLogP5.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356554
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296493
(5Z)-3-(4-anilinophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713706
2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54686952
3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5052247
2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126273849
(5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339048
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1499349
ethyl 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713898
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
N-(3-chlorophenyl)-2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126262598
(5Z)-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390291

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713710) is (5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=C2\SC(=S)N(c3ccc(Nc4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VRKATPOCQOXYNB-JWGURIENSA-N. The full InChI is InChI=1S/C24H21N3OS2/c1-26(2)20-12-8-17(9-13-20)16-22-23(28)27(24(29)30-22)21-14-10-19(11-15-21)25-18-6-4-3-5-7-18/h3-16,25H,1-2H3/b22-16-.
What are the key properties of (5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 431.59 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).