3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide

C22H23N3O3S — CID 4728904

IUPAC3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=O)SC(=Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C22H23N3O3S/c1-15-6-4-5-7-18(15)23-20(26)12-13-25-21(27)19(29-22(25)28)14-16-8-10-17(11-9-16)24(2)3/h4-11,14H,12-13H2,1-3H3,(H,23,26)
InChIKeyNLIDRNSOAPAVJU-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.13
Rot. Bonds6

About 3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide

3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide (PubChem CID 4728904) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
PubChem CID4728904
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=O)SC(=Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C22H23N3O3S/c1-15-6-4-5-7-18(15)23-20(26)12-13-25-21(27)19(29-22(25)28)14-16-8-10-17(11-9-16)24(2)3/h4-11,14H,12-13H2,1-3H3,(H,23,26)
InChIKeyNLIDRNSOAPAVJU-UHFFFAOYSA-N
XLogP4.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.13
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-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide
CID 19260717
3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 6387615
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 600857
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide
CID 46924342
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126165286
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 2263867
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6198769
2-[(5E)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 50855450
N-(2-methylphenyl)-2-[5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3954541
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide?
The IUPAC name of 3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide (CID 4728904) is 3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCN1C(=O)SC(=Cc2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of 3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide?
The InChIKey is NLIDRNSOAPAVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15-6-4-5-7-18(15)23-20(26)12-13-25-21(27)19(29-22(25)28)14-16-8-10-17(11-9-16)24(2)3/h4-11,14H,12-13H2,1-3H3,(H,23,26).
What are the key properties of 3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide?
3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 409.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 4728904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).