(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one

C21H20N2O3S — CID 1251901

IUPAC(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)S/C1=N\c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-4-12-23-20(24)19(27-21(23)22-16-8-6-5-7-9-16)14-15-13-17(25-2)10-11-18(15)26-3/h4-11,13-14H,1,12H2,2-3H3/b19-14+,22-21-
InChIKeyHXWCQHLFTMHMON-KLPPEWMLSA-N
MW380.47 g/mol
LogP4.49
Rot. Bonds6

About (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one

(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 1251901) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID1251901
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)S/C1=N\c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-4-12-23-20(24)19(27-21(23)22-16-8-6-5-7-9-16)14-15-13-17(25-2)10-11-18(15)26-3/h4-11,13-14H,1,12H2,2-3H3/b19-14+,22-21-
InChIKeyHXWCQHLFTMHMON-KLPPEWMLSA-N
XLogP4.49
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846389
3-[[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846446
3-[[(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846421
(5Z)-5-benzylidene-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 6229397
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429607
(5E)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 19574986
5-[(2,4-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 53447609
3-[[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846449
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846437
(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126112037
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 1251901) is (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)S/C1=N\c1ccccc1.
What is the InChIKey of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is HXWCQHLFTMHMON-KLPPEWMLSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-4-12-23-20(24)19(27-21(23)22-16-8-6-5-7-9-16)14-15-13-17(25-2)10-11-18(15)26-3/h4-11,13-14H,1,12H2,2-3H3/b19-14+,22-21-.
What are the key properties of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 380.47 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 1251901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).