methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C22H16ClFN2O4S — CID 124641588

IUPACmethyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C1=O
InChIInChI=1S/C22H16ClFN2O4S/c1-30-20(27)12-26-21(28)19(31-22(26)29)9-13-10-25(18-8-3-2-5-14(13)18)11-15-16(23)6-4-7-17(15)24/h2-10H,11-12H2,1H3/b19-9+
InChIKeyGXDPGMQBFZAKRS-DJKKODMXSA-N
MW458.90 g/mol
LogP4.69
Rot. Bonds5

About methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124641588) has the molecular formula C22H16ClFN2O4S and a molecular weight of 458.90 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID124641588
Molecular FormulaC22H16ClFN2O4S
Molecular Weight458.90 g/mol
Exact Mass458.05
IUPAC Namemethyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C1=O
InChIInChI=1S/C22H16ClFN2O4S/c1-30-20(27)12-26-21(28)19(31-22(26)29)9-13-10-25(18-8-3-2-5-14(13)18)11-15-16(23)6-4-7-17(15)24/h2-10H,11-12H2,1H3/b19-9+
InChIKeyGXDPGMQBFZAKRS-DJKKODMXSA-N
XLogP4.69
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.69
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 methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

[(2R)-butan-2-yl] 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126212076
[(2S)-butan-2-yl] 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126212074
methyl 2-[5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4001088
(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643345
3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5079261
2-[5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 4164682
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126364075
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126163375
(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126146350
methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75340252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124641588) is methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C1=O.
What is the InChIKey of methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is GXDPGMQBFZAKRS-DJKKODMXSA-N. The full InChI is InChI=1S/C22H16ClFN2O4S/c1-30-20(27)12-26-21(28)19(31-22(26)29)9-13-10-25(18-8-3-2-5-14(13)18)11-15-16(23)6-4-7-17(15)24/h2-10H,11-12H2,1H3/b19-9+.
What are the key properties of methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 458.90 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124641588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).