(5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C15H13NO3S — CID 1209963

IUPAC(5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OC)cc2C)C1=O
InChIInChI=1S/C15H13NO3S/c1-4-7-16-14(17)13(20-15(16)18)9-11-5-6-12(19-3)8-10(11)2/h1,5-6,8-9H,7H2,2-3H3/b13-9-
InChIKeyAHTVEKYNDGYNAB-LCYFTJDESA-N
MW287.34 g/mol
LogP2.67
Rot. Bonds3

About (5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1209963) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is (5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1209963
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name(5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OC)cc2C)C1=O
InChIInChI=1S/C15H13NO3S/c1-4-7-16-14(17)13(20-15(16)18)9-11-5-6-12(19-3)8-10(11)2/h1,5-6,8-9H,7H2,2-3H3/b13-9-
InChIKeyAHTVEKYNDGYNAB-LCYFTJDESA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320607
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1235603
(5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1303838
5-[(4-methoxy-2-methylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 4123144
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2913856
(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208920
(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1315177
(5E)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1326908
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1318260
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1317593
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1245137
methyl (2S)-2-[(5E)-5-[(4-methoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210464

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1209963) is (5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C\c2ccc(OC)cc2C)C1=O.
What is the InChIKey of (5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is AHTVEKYNDGYNAB-LCYFTJDESA-N. The full InChI is InChI=1S/C15H13NO3S/c1-4-7-16-14(17)13(20-15(16)18)9-11-5-6-12(19-3)8-10(11)2/h1,5-6,8-9H,7H2,2-3H3/b13-9-.
What are the key properties of (5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 287.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1209963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).