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

C24H26N2O4S — CID 11839275

IUPAC(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C24H26N2O4S/c1-16-6-8-17(9-7-16)15-26-23(27)22(31-24(26)28)13-18-12-21(30-3)19(14-20(18)29-2)25-10-4-5-11-25/h6-9,12-14H,4-5,10-11,15H2,1-3H3/b22-13-
InChIKeyFBLSEBQUAFWDLM-XKZIYDEJSA-N
MW438.55 g/mol
LogP4.85
Rot. Bonds6

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

(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 11839275) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID11839275
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C24H26N2O4S/c1-16-6-8-17(9-7-16)15-26-23(27)22(31-24(26)28)13-18-12-21(30-3)19(14-20(18)29-2)25-10-4-5-11-25/h6-9,12-14H,4-5,10-11,15H2,1-3H3/b22-13-
InChIKeyFBLSEBQUAFWDLM-XKZIYDEJSA-N
XLogP4.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.85
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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Related Compounds

5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1227994
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1227944
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4553977
tert-butyl 2-[5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4236455
(5E)-3-[(4-fluorophenyl)methyl]-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663978
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6974995
(5E)-3-[(2R)-butan-2-yl]-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126105264
3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498743
2-[(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126095773
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126239361
2,3-dimethoxy-6-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410998
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 126103105

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 11839275) is (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FBLSEBQUAFWDLM-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-16-6-8-17(9-7-16)15-26-23(27)22(31-24(26)28)13-18-12-21(30-3)19(14-20(18)29-2)25-10-4-5-11-25/h6-9,12-14H,4-5,10-11,15H2,1-3H3/b22-13-.
What are the key properties of (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11839275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).