N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C22H21FN2O5S — CID 4280775

IUPACN-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OC(C)C
InChIInChI=1S/C22H21FN2O5S/c1-13(2)30-17-9-4-14(10-18(17)29-3)11-19-21(27)25(22(28)31-19)12-20(26)24-16-7-5-15(23)6-8-16/h4-11,13H,12H2,1-3H3,(H,24,26)
InChIKeyDXASHAXYJJTRMW-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.30
Rot. Bonds7

About N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4280775) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID4280775
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC NameN-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OC(C)C
InChIInChI=1S/C22H21FN2O5S/c1-13(2)30-17-9-4-14(10-18(17)29-3)11-19-21(27)25(22(28)31-19)12-20(26)24-16-7-5-15(23)6-8-16/h4-11,13H,12H2,1-3H3,(H,24,26)
InChIKeyDXASHAXYJJTRMW-UHFFFAOYSA-N
XLogP4.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 3524514
2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126278070
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126159960
2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126334371
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126226284
N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126168049
2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 6072020
2-[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126282087
ethyl 2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641133
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 4220996
2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126175770
2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 1209849

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 4280775) is N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OC(C)C.
What is the InChIKey of N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is DXASHAXYJJTRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-13(2)30-17-9-4-14(10-18(17)29-3)11-19-21(27)25(22(28)31-19)12-20(26)24-16-7-5-15(23)6-8-16/h4-11,13H,12H2,1-3H3,(H,24,26).
What are the key properties of N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 444.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4280775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).