2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide

C22H13Cl2FN4O4S — CID 126157947

IUPAC2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H13Cl2FN4O4S/c23-13-4-2-5-14(9-13)27-18(30)11-29-20(31)17(34-22(29)32)8-12-3-1-6-15(7-12)33-19-16(25)10-26-21(24)28-19/h1-10H,11H2,(H,27,30)/b17-8+
InChIKeyIJRVHMFNUWJHIQ-CAOOACKPSA-N
MW519.34 g/mol
LogP5.39
Rot. Bonds6

About 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide

2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 126157947) has the molecular formula C22H13Cl2FN4O4S and a molecular weight of 519.34 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
PubChem CID126157947
Molecular FormulaC22H13Cl2FN4O4S
Molecular Weight519.34 g/mol
Exact Mass518.00
IUPAC Name2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H13Cl2FN4O4S/c23-13-4-2-5-14(9-13)27-18(30)11-29-20(31)17(34-22(29)32)8-12-3-1-6-15(7-12)33-19-16(25)10-26-21(24)28-19/h1-10H,11H2,(H,27,30)/b17-8+
InChIKeyIJRVHMFNUWJHIQ-CAOOACKPSA-N
XLogP5.39
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.34
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-bromophenyl)-2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126175736
2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126347359
N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126177326
(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126171898
(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126277475
(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126156726
N-(3-chlorophenyl)-2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126178871
(5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 17255941
N-(3-chlorophenyl)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124553171
N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 16627115
2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126361058
N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126340538

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide (CID 126157947) is 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is IJRVHMFNUWJHIQ-CAOOACKPSA-N. The full InChI is InChI=1S/C22H13Cl2FN4O4S/c23-13-4-2-5-14(9-13)27-18(30)11-29-20(31)17(34-22(29)32)8-12-3-1-6-15(7-12)33-19-16(25)10-26-21(24)28-19/h1-10H,11H2,(H,27,30)/b17-8+.
What are the key properties of 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide?
2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 519.34 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 126157947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).