5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione

C20H21N3O2S — CID 600857

IUPAC5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1NCN1C(=O)SC(=Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C20H21N3O2S/c1-14-6-4-5-7-17(14)21-13-23-19(24)18(26-20(23)25)12-15-8-10-16(11-9-15)22(2)3/h4-12,21H,13H2,1-3H3
InChIKeyBUMIGTRCCJKHCX-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.17
Rot. Bonds5

About 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione

5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 600857) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID600857
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1NCN1C(=O)SC(=Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C20H21N3O2S/c1-14-6-4-5-7-17(14)21-13-23-19(24)18(26-20(23)25)12-15-8-10-16(11-9-15)22(2)3/h4-12,21H,13H2,1-3H3
InChIKeyBUMIGTRCCJKHCX-UHFFFAOYSA-N
XLogP4.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 6198753
3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 4728904
(5Z)-5-[(3-methoxyphenyl)methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 98207840
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
(5E)-3-[(2-iodoanilino)methyl]-5-[(4-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6115247
5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 5111310
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6064713
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
5-[(3-bromophenyl)methylidene]-3-[(2,3-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5051018
3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide
CID 19260717
methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126165286

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione (CID 600857) is 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione is Cc1ccccc1NCN1C(=O)SC(=Cc2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BUMIGTRCCJKHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-6-4-5-7-17(14)21-13-23-19(24)18(26-20(23)25)12-15-8-10-16(11-9-15)22(2)3/h4-12,21H,13H2,1-3H3.
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 367.47 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 600857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).