(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

C23H21FN2O3S — CID 126247699

IUPAC(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O
InChIInChI=1S/C23H21FN2O3S/c1-29-12-6-11-26-22(27)21(30-23(26)28)13-17-15-25(20-10-5-3-8-18(17)20)14-16-7-2-4-9-19(16)24/h2-5,7-10,13,15H,6,11-12,14H2,1H3/b21-13+
InChIKeyYASHHMJDWTWCIS-FYJGNVAPSA-N
MW424.50 g/mol
LogP4.90
Rot. Bonds7

About (5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126247699) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is (5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126247699
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O
InChIInChI=1S/C23H21FN2O3S/c1-29-12-6-11-26-22(27)21(30-23(26)28)13-17-15-25(20-10-5-3-8-18(17)20)14-16-7-2-4-9-19(16)24/h2-5,7-10,13,15H,6,11-12,14H2,1H3/b21-13+
InChIKeyYASHHMJDWTWCIS-FYJGNVAPSA-N
XLogP4.90
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 126252801
(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126219100
(5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230569
(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6525156
methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126110284
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126138706
(5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126146559
(5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126194695
3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5079261
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126131036
methyl 2-[5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4001088
(5Z)-3-butyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136860

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126247699) is (5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O.
What is the InChIKey of (5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is YASHHMJDWTWCIS-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-29-12-6-11-26-22(27)21(30-23(26)28)13-17-15-25(20-10-5-3-8-18(17)20)14-16-7-2-4-9-19(16)24/h2-5,7-10,13,15H,6,11-12,14H2,1H3/b21-13+.
What are the key properties of (5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 424.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126247699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).