N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide

C23H23N3O4S — CID 3401481

IUPACN-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
SMILESC=CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=NNC(=O)Cc1ccccc1
InChIInChI=1S/C23H23N3O4S/c1-4-12-26-22(28)20(14-17-10-11-18(29-2)19(13-17)30-3)31-23(26)25-24-21(27)15-16-8-6-5-7-9-16/h4-11,13-14H,1,12,15H2,2-3H3,(H,24,27)
InChIKeyXANVNMJXMQLZFH-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.44
Rot. Bonds8

About N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide

N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide (PubChem CID 3401481) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
PubChem CID3401481
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
SMILESC=CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=NNC(=O)Cc1ccccc1
InChIInChI=1S/C23H23N3O4S/c1-4-12-26-22(28)20(14-17-10-11-18(29-2)19(13-17)30-3)31-23(26)25-24-21(27)15-16-8-6-5-7-9-16/h4-11,13-14H,1,12,15H2,2-3H3,(H,24,27)
InChIKeyXANVNMJXMQLZFH-UHFFFAOYSA-N
XLogP3.44
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
CID 5207968
N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3399472
2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 6301550
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18845416
2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429613
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 6315055
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18842861
N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 3119930
(5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2263095
N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51445558
4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157066
4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157148

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide?
The IUPAC name of N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide (CID 3401481) is N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide.
What is the SMILES notation for N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide?
The canonical SMILES for N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide is C=CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=NNC(=O)Cc1ccccc1.
What is the InChIKey of N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide?
The InChIKey is XANVNMJXMQLZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-4-12-26-22(28)20(14-17-10-11-18(29-2)19(13-17)30-3)31-23(26)25-24-21(27)15-16-8-6-5-7-9-16/h4-11,13-14H,1,12,15H2,2-3H3,(H,24,27).
What are the key properties of N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide?
N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide has a molecular weight of 437.52 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide is sourced from PubChem (CID 3401481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).