5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H18N2O4S — CID 85074620

IUPAC5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc2[nH]cc(CCOc3ccc(C=C4SC(=O)NC4=O)cc3)c2c1
InChIInChI=1S/C21H18N2O4S/c1-26-16-6-7-18-17(11-16)14(12-22-18)8-9-27-15-4-2-13(3-5-15)10-19-20(24)23-21(25)28-19/h2-7,10-12,22H,8-9H2,1H3,(H,23,24,25)
InChIKeyHPFULBWBPHLEGM-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.12
Rot. Bonds6

About 5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 85074620) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID85074620
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc2[nH]cc(CCOc3ccc(C=C4SC(=O)NC4=O)cc3)c2c1
InChIInChI=1S/C21H18N2O4S/c1-26-16-6-7-18-17(11-16)14(12-22-18)8-9-27-15-4-2-13(3-5-15)10-19-20(24)23-21(25)28-19/h2-7,10-12,22H,8-9H2,1H3,(H,23,24,25)
InChIKeyHPFULBWBPHLEGM-UHFFFAOYSA-N
XLogP4.12
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 134141271
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 46924288
3-(2-ethoxyethyl)-5-methoxy-1H-indole
CID 167475271
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
5-[[5-chloro-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2895966
N-hydroxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 22144617
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428
5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123432458
5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896076
5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123865531

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 85074620) is 5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc2[nH]cc(CCOc3ccc(C=C4SC(=O)NC4=O)cc3)c2c1.
What is the InChIKey of 5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HPFULBWBPHLEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-26-16-6-7-18-17(11-16)14(12-22-18)8-9-27-15-4-2-13(3-5-15)10-19-20(24)23-21(25)28-19/h2-7,10-12,22H,8-9H2,1H3,(H,23,24,25).
What are the key properties of 5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 394.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 85074620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).