3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H22N2O3S — CID 2849313

IUPAC3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccccc1NCN1C(=O)SC(=Cc2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C21H22N2O3S/c1-14(2)16-10-8-15(9-11-16)12-19-20(24)23(21(25)27-19)13-22-17-6-4-5-7-18(17)26-3/h4-12,14,22H,13H2,1-3H3
InChIKeyTUYVMDVJPHNIEL-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.92
Rot. Bonds6

About 3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2849313) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2849313
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccccc1NCN1C(=O)SC(=Cc2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C21H22N2O3S/c1-14(2)16-10-8-15(9-11-16)12-19-20(24)23(21(25)27-19)13-22-17-6-4-5-7-18(17)26-3/h4-12,14,22H,13H2,1-3H3
InChIKeyTUYVMDVJPHNIEL-UHFFFAOYSA-N
XLogP4.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 18808469
methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 132807326
methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 3560181
3-[(2-chloroanilino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4686929
2-[(5Z)-2,4-dioxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 1232145
2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126282262
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6064713
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072624
2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126206746
(5E)-3-[(2-iodoanilino)methyl]-5-[(4-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6115247
2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126214789
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126206258

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2849313) is 3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccccc1NCN1C(=O)SC(=Cc2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of 3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is TUYVMDVJPHNIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14(2)16-10-8-15(9-11-16)12-19-20(24)23(21(25)27-19)13-22-17-6-4-5-7-18(17)26-3/h4-12,14,22H,13H2,1-3H3.
What are the key properties of 3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 382.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2849313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).