(5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H30N4O5S — CID 89110304

IUPAC(5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CC[C@H](NCCCN2C(=O)C3=C(CC(C)C=C3)C2=O)C1
InChIInChI=1S/C27H30N4O5S/c1-16-7-8-19-20(13-16)26(34)31(25(19)33)11-4-10-28-18-9-12-30(15-18)23-17(5-3-6-21(23)36-2)14-22-24(32)29-27(35)37-22/h3,5-8,14,16,18,28H,4,9-13,15H2,1-2H3,(H,29,32,35)/b22-14-/t16?,18-/m0/s1
InChIKeyXSGDZOLYDUEODZ-HOGBZQEWSA-N
MW522.63 g/mol
LogP2.84
Rot. Bonds8

About (5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89110304) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is (5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89110304
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name(5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CC[C@H](NCCCN2C(=O)C3=C(CC(C)C=C3)C2=O)C1
InChIInChI=1S/C27H30N4O5S/c1-16-7-8-19-20(13-16)26(34)31(25(19)33)11-4-10-28-18-9-12-30(15-18)23-17(5-3-6-21(23)36-2)14-22-24(32)29-27(35)37-22/h3,5-8,14,16,18,28H,4,9-13,15H2,1-2H3,(H,29,32,35)/b22-14-/t16?,18-/m0/s1
InChIKeyXSGDZOLYDUEODZ-HOGBZQEWSA-N
XLogP2.84
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89110304) is (5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CC[C@H](NCCCN2C(=O)C3=C(CC(C)C=C3)C2=O)C1.
What is the InChIKey of (5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XSGDZOLYDUEODZ-HOGBZQEWSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-16-7-8-19-20(13-16)26(34)31(25(19)33)11-4-10-28-18-9-12-30(15-18)23-17(5-3-6-21(23)36-2)14-22-24(32)29-27(35)37-22/h3,5-8,14,16,18,28H,4,9-13,15H2,1-2H3,(H,29,32,35)/b22-14-/t16?,18-/m0/s1.
What are the key properties of (5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 522.63 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89110304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).