(5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C23H25N3O3S — CID 6157323

IUPAC(5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1C
InChIInChI=1S/C23H25N3O3S/c1-16-8-9-19(13-17(16)2)25-12-6-7-18(25)14-20-22(28)26(23(29)30-20)15-21(27)24-10-4-3-5-11-24/h6-9,12-14H,3-5,10-11,15H2,1-2H3/b20-14-
InChIKeyPHEHGZRCIWCEGM-ZHZULCJRSA-N
MW423.54 g/mol
LogP4.14
Rot. Bonds4

About (5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 6157323) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID6157323
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1C
InChIInChI=1S/C23H25N3O3S/c1-16-8-9-19(13-17(16)2)25-12-6-7-18(25)14-20-22(28)26(23(29)30-20)15-21(27)24-10-4-3-5-11-24/h6-9,12-14H,3-5,10-11,15H2,1-2H3/b20-14-
InChIKeyPHEHGZRCIWCEGM-ZHZULCJRSA-N
XLogP4.14
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
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

(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6281239
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4994903
(5Z)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6103588
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126383732
(5E)-3-(cyclohexylmethyl)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126133905
5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3557811
(5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6490289
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1491003
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126382592
(5E)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124547389
(5Z)-5-[(2-methylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 19256104
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1311065

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 6157323) is (5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is Cc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1C.
What is the InChIKey of (5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is PHEHGZRCIWCEGM-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-8-9-19(13-17(16)2)25-12-6-7-18(25)14-20-22(28)26(23(29)30-20)15-21(27)24-10-4-3-5-11-24/h6-9,12-14H,3-5,10-11,15H2,1-2H3/b20-14-.
What are the key properties of (5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 423.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6157323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).