(5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C24H23FN2O4S — CID 93002175

IUPAC(5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)c2)C[C@H](C)O1
InChIInChI=1S/C24H23FN2O4S/c1-15-12-26(13-16(2)31-15)22(28)18-8-5-6-17(10-18)11-21-23(29)27(24(30)32-21)14-19-7-3-4-9-20(19)25/h3-11,15-16H,12-14H2,1-2H3/b21-11-/t15-,16-/m0/s1
InChIKeyMTJVWBOJSULURJ-YLHNTRDPSA-N
MW454.52 g/mol
LogP4.31
Rot. Bonds4

About (5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 93002175) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is (5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID93002175
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name(5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)c2)C[C@H](C)O1
InChIInChI=1S/C24H23FN2O4S/c1-15-12-26(13-16(2)31-15)22(28)18-8-5-6-17(10-18)11-21-23(29)27(24(30)32-21)14-19-7-3-4-9-20(19)25/h3-11,15-16H,12-14H2,1-2H3/b21-11-/t15-,16-/m0/s1
InChIKeyMTJVWBOJSULURJ-YLHNTRDPSA-N
XLogP4.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate
CID 71955977
3-[(2-fluorophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232279
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 28985175
3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140426
(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871379
ethyl 1-[3-[(Z)-[3-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
CID 42871381
3-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73462941
3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140376
3-[(2-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1229543
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664239
(5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46074187
(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46074242

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 93002175) is (5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is C[C@H]1CN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)c2)C[C@H](C)O1.
What is the InChIKey of (5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MTJVWBOJSULURJ-YLHNTRDPSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-15-12-26(13-16(2)31-15)22(28)18-8-5-6-17(10-18)11-21-23(29)27(24(30)32-21)14-19-7-3-4-9-20(19)25/h3-11,15-16H,12-14H2,1-2H3/b21-11-/t15-,16-/m0/s1.
What are the key properties of (5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 454.52 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 93002175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).