(5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H21NO2S2 — CID 126257559

IUPAC(5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4cccc(C)c4)C3=O)cc2)cc1
InChIInChI=1S/C25H21NO2S2/c1-17-6-10-21(11-7-17)29-22-12-8-19(9-13-22)15-23-24(27)26(25(28)30-23)16-20-5-3-4-18(2)14-20/h3-15H,16H2,1-2H3/b23-15-
InChIKeyPUZXCBREJADFMU-HAHDFKILSA-N
MW431.58 g/mol
LogP6.69
Rot. Bonds5

About (5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126257559) has the molecular formula C25H21NO2S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126257559
Molecular FormulaC25H21NO2S2
Molecular Weight431.58 g/mol
Exact Mass431.10
IUPAC Name(5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4cccc(C)c4)C3=O)cc2)cc1
InChIInChI=1S/C25H21NO2S2/c1-17-6-10-21(11-7-17)29-22-12-8-19(9-13-22)15-23-24(27)26(25(28)30-23)16-20-5-3-4-18(2)14-20/h3-15H,16H2,1-2H3/b23-15-
InChIKeyPUZXCBREJADFMU-HAHDFKILSA-N
XLogP6.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(4-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126246361
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126245517
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126244325
(5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665221
3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3532207
(5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124665417
N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 124665375
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124673510
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665501
(5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50858631
5-[(4-methylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 3486613

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126257559) is (5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4cccc(C)c4)C3=O)cc2)cc1.
What is the InChIKey of (5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PUZXCBREJADFMU-HAHDFKILSA-N. The full InChI is InChI=1S/C25H21NO2S2/c1-17-6-10-21(11-7-17)29-22-12-8-19(9-13-22)15-23-24(27)26(25(28)30-23)16-20-5-3-4-18(2)14-20/h3-15H,16H2,1-2H3/b23-15-.
What are the key properties of (5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 431.58 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126257559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).