(5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C16H13NO3S — CID 2175533

IUPAC(5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(/C=C2\SC(=O)N(CC=C)C2=O)cc1
InChIInChI=1S/C16H13NO3S/c1-3-9-17-15(18)14(21-16(17)19)11-12-5-7-13(8-6-12)20-10-4-2/h2-3,5-8,11H,1,9-10H2/b14-11-
InChIKeyQQWXBGNWDUIAIH-KAMYIIQDSA-N
MW299.35 g/mol
LogP2.92
Rot. Bonds5

About (5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2175533) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2175533
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(/C=C2\SC(=O)N(CC=C)C2=O)cc1
InChIInChI=1S/C16H13NO3S/c1-3-9-17-15(18)14(21-16(17)19)11-12-5-7-13(8-6-12)20-10-4-2/h2-3,5-8,11H,1,9-10H2/b14-11-
InChIKeyQQWXBGNWDUIAIH-KAMYIIQDSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2904349
3-ethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4515584
(5Z)-5-[[4-(4-methylphenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888187
(5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158521584
N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 164625756
(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888294
N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126227607
N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2269234
2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 2187917
(5E)-3-benzyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2217499
(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2719957
tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 17046998

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2175533) is (5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(/C=C2\SC(=O)N(CC=C)C2=O)cc1.
What is the InChIKey of (5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QQWXBGNWDUIAIH-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-3-9-17-15(18)14(21-16(17)19)11-12-5-7-13(8-6-12)20-10-4-2/h2-3,5-8,11H,1,9-10H2/b14-11-.
What are the key properties of (5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 299.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2175533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).