5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H20N2O3S — CID 90837457

IUPAC5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N1CCCC1
InChIInChI=1S/C17H20N2O3S/c1-11(2)22-13-7-5-6-12(15(13)19-8-3-4-9-19)10-14-16(20)18-17(21)23-14/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,20,21)
InChIKeyMDSOAHHGQFUGMK-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.40
Rot. Bonds4

About 5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 90837457) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID90837457
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N1CCCC1
InChIInChI=1S/C17H20N2O3S/c1-11(2)22-13-7-5-6-12(15(13)19-8-3-4-9-19)10-14-16(20)18-17(21)23-14/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,20,21)
InChIKeyMDSOAHHGQFUGMK-UHFFFAOYSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
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-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76782287
(5Z)-5-[[3-cyclobutyloxy-2-[(3R)-3-methylpiperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 143920451
(5Z)-5-[(2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 89110146
5-[(3-chloro-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76782327
(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609479
tert-butyl N-[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methylpropoxy)phenyl]piperidin-3-yl]carbamate
CID 87386489
(5E)-5-[[2-chloro-3-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224542
(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946630
5-[[2-chloro-3-(2-propan-2-yloxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75216667
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173036211
tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate
CID 87386311

Frequently Asked Questions

What is the IUPAC name of 5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 90837457) is 5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N1CCCC1.
What is the InChIKey of 5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MDSOAHHGQFUGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11(2)22-13-7-5-6-12(15(13)19-8-3-4-9-19)10-14-16(20)18-17(21)23-14/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,20,21).
What are the key properties of 5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 332.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90837457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).