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

C23H29N3O5S — CID 4553977

IUPAC5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=C1SC(=O)N(CC(=O)N2CCCCC2)C1=O
InChIInChI=1S/C23H29N3O5S/c1-30-18-14-17(24-8-6-7-9-24)19(31-2)12-16(18)13-20-22(28)26(23(29)32-20)15-21(27)25-10-4-3-5-11-25/h12-14H,3-11,15H2,1-2H3
InChIKeyBZQGRTXBFAAVAS-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.35
Rot. Bonds6

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

5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 4553977) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID4553977
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=C1SC(=O)N(CC(=O)N2CCCCC2)C1=O
InChIInChI=1S/C23H29N3O5S/c1-30-18-14-17(24-8-6-7-9-24)19(31-2)12-16(18)13-20-22(28)26(23(29)32-20)15-21(27)25-10-4-3-5-11-25/h12-14H,3-11,15H2,1-2H3
InChIKeyBZQGRTXBFAAVAS-UHFFFAOYSA-N
XLogP3.35
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126215225
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224125
tert-butyl 2-[5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4236455
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 19256116
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 78414923
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1227944
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 1346406
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 11839275
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1227994
2-[(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126095773
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3897194
5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4686625

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 4553977) is 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is COc1cc(N2CCCC2)c(OC)cc1C=C1SC(=O)N(CC(=O)N2CCCCC2)C1=O.
What is the InChIKey of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is BZQGRTXBFAAVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-30-18-14-17(24-8-6-7-9-24)19(31-2)12-16(18)13-20-22(28)26(23(29)32-20)15-21(27)25-10-4-3-5-11-25/h12-14H,3-11,15H2,1-2H3.
What are the key properties of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 459.57 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4553977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).