methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate

C23H18FN3O5S — CID 126131893

IUPACmethyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21
InChIInChI=1S/C23H18FN3O5S/c1-32-21(29)13-26-11-14(17-4-2-3-5-18(17)26)10-19-22(30)27(23(31)33-19)12-20(28)25-16-8-6-15(24)7-9-16/h2-11H,12-13H2,1H3,(H,25,28)/b19-10-
InChIKeyBGVAVNYHWCNKPF-GRSHGNNSSA-N
MW467.48 g/mol
LogP3.63
Rot. Bonds6

About methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate

methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 126131893) has the molecular formula C23H18FN3O5S and a molecular weight of 467.48 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
PubChem CID126131893
Molecular FormulaC23H18FN3O5S
Molecular Weight467.48 g/mol
Exact Mass467.10
IUPAC Namemethyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21
InChIInChI=1S/C23H18FN3O5S/c1-32-21(29)13-26-11-14(17-4-2-3-5-18(17)26)10-19-22(30)27(23(31)33-19)12-20(28)25-16-8-6-15(24)7-9-16/h2-11H,12-13H2,1H3,(H,25,28)/b19-10-
InChIKeyBGVAVNYHWCNKPF-GRSHGNNSSA-N
XLogP3.63
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.63
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'}

Analyze methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate with MolForge

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Related Compounds

2-[3-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126278617
2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126247431
methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126129179
2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126138942
N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126183753
N-(4-fluorophenyl)-2-[(5Z)-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126143065
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126278320
2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126242932
2-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126154244
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6523217

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (CID 126131893) is methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is BGVAVNYHWCNKPF-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H18FN3O5S/c1-32-21(29)13-26-11-14(17-4-2-3-5-18(17)26)10-19-22(30)27(23(31)33-19)12-20(28)25-16-8-6-15(24)7-9-16/h2-11H,12-13H2,1H3,(H,25,28)/b19-10-.
What are the key properties of methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 467.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 126131893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).