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

C17H20N2O4S — CID 1231525

IUPAC5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=C1SC(=O)N(C)C1=O
InChIInChI=1S/C17H20N2O4S/c1-18-16(20)15(24-17(18)21)9-11-8-14(23-3)12(10-13(11)22-2)19-6-4-5-7-19/h8-10H,4-7H2,1-3H3
InChIKeyXXLXNBVPIJNYMH-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.97
Rot. Bonds4

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

5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 1231525) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID1231525
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=C1SC(=O)N(C)C1=O
InChIInChI=1S/C17H20N2O4S/c1-18-16(20)15(24-17(18)21)9-11-8-14(23-3)12(10-13(11)22-2)19-6-4-5-7-19/h8-10H,4-7H2,1-3H3
InChIKeyXXLXNBVPIJNYMH-UHFFFAOYSA-N
XLogP2.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 1231525) is 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is COc1cc(N2CCCC2)c(OC)cc1C=C1SC(=O)N(C)C1=O.
What is the InChIKey of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is XXLXNBVPIJNYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-18-16(20)15(24-17(18)21)9-11-8-14(23-3)12(10-13(11)22-2)19-6-4-5-7-19/h8-10H,4-7H2,1-3H3.
What are the key properties of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 348.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1231525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).