(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C19H11ClFN3O3S — CID 126352227

IUPAC(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C1=O
InChIInChI=1S/C19H11ClFN3O3S/c1-24-17(25)15(28-19(24)26)8-12-11-5-3-2-4-10(11)6-7-14(12)27-16-13(21)9-22-18(20)23-16/h2-9H,1H3/b15-8+
InChIKeyJXKFOIUJQRPUHQ-OVCLIPMQSA-N
MW415.83 g/mol
LogP4.88
Rot. Bonds3

About (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 126352227) has the molecular formula C19H11ClFN3O3S and a molecular weight of 415.83 g/mol. Its IUPAC name is (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID126352227
Molecular FormulaC19H11ClFN3O3S
Molecular Weight415.83 g/mol
Exact Mass415.02
IUPAC Name(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C1=O
InChIInChI=1S/C19H11ClFN3O3S/c1-24-17(25)15(28-19(24)26)8-12-11-5-3-2-4-10(11)6-7-14(12)27-16-13(21)9-22-18(20)23-16/h2-9H,1H3/b15-8+
InChIKeyJXKFOIUJQRPUHQ-OVCLIPMQSA-N
XLogP4.88
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126210952
(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126282211
2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 126159841
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126158833
(5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126276937
3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4185441
(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126282597
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126071454
(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126175449
(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126235358
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2719986
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667885

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 126352227) is (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)S/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C1=O.
What is the InChIKey of (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is JXKFOIUJQRPUHQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H11ClFN3O3S/c1-24-17(25)15(28-19(24)26)8-12-11-5-3-2-4-10(11)6-7-14(12)27-16-13(21)9-22-18(20)23-16/h2-9H,1H3/b15-8+.
What are the key properties of (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 415.83 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126352227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).