(5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C18H18N2O3S — CID 1303838

IUPAC(5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O
InChIInChI=1S/C18H18N2O3S/c1-3-6-20-17(21)16(24-18(20)22)12-14-4-5-15(11-13(14)2)19-7-9-23-10-8-19/h1,4-5,11-12H,6-10H2,2H3/b16-12-
InChIKeySRUZBKBXJVXZOP-VBKFSLOCSA-N
MW342.42 g/mol
LogP2.50
Rot. Bonds3

About (5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1303838) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1303838
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O
InChIInChI=1S/C18H18N2O3S/c1-3-6-20-17(21)16(24-18(20)22)12-14-4-5-15(11-13(14)2)19-7-9-23-10-8-19/h1,4-5,11-12H,6-10H2,2H3/b16-12-
InChIKeySRUZBKBXJVXZOP-VBKFSLOCSA-N
XLogP2.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
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'}, {'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)-3-methyl-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1210025
(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1308809
(5Z)-5-[(4-methoxy-2-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1209963
(5E)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2287168
(5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126176705
ethyl 2-[(5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126259769
(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126149747
3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4206765
(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1321237
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 6083714
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1318260

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1303838) is (5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O.
What is the InChIKey of (5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is SRUZBKBXJVXZOP-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-6-20-17(21)16(24-18(20)22)12-14-4-5-15(11-13(14)2)19-7-9-23-10-8-19/h1,4-5,11-12H,6-10H2,2H3/b16-12-.
What are the key properties of (5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 342.42 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1303838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).