(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C33H29N3O3S — CID 126389193

IUPAC(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H29N3O3S/c1-22-18-28(23(2)36(22)29-14-12-26(13-15-29)24-8-4-3-5-9-24)19-30-32(38)35(33(39)40-30)21-31(37)34-17-16-25-10-6-7-11-27(25)20-34/h3-15,18-19H,16-17,20-21H2,1-2H3/b30-19+
InChIKeyDJODCXCESLYLST-NDZAJKAJSA-N
MW547.68 g/mol
LogP6.38
Rot. Bonds5

About (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126389193) has the molecular formula C33H29N3O3S and a molecular weight of 547.68 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126389193
Molecular FormulaC33H29N3O3S
Molecular Weight547.68 g/mol
Exact Mass547.19
IUPAC Name(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H29N3O3S/c1-22-18-28(23(2)36(22)29-14-12-26(13-15-29)24-8-4-3-5-9-24)19-30-32(38)35(33(39)40-30)21-31(37)34-17-16-25-10-6-7-11-27(25)20-34/h3-15,18-19H,16-17,20-21H2,1-2H3/b30-19+
InChIKeyDJODCXCESLYLST-NDZAJKAJSA-N
XLogP6.38
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126383990
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126383790
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4539719
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6144136
4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 126392292
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6164247
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126384526
(5Z)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126385225
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6038858
2-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126384670
(5E)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126017574
5-[(2-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 5207330

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126389193) is (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DJODCXCESLYLST-NDZAJKAJSA-N. The full InChI is InChI=1S/C33H29N3O3S/c1-22-18-28(23(2)36(22)29-14-12-26(13-15-29)24-8-4-3-5-9-24)19-30-32(38)35(33(39)40-30)21-31(37)34-17-16-25-10-6-7-11-27(25)20-34/h3-15,18-19H,16-17,20-21H2,1-2H3/b30-19+.
What are the key properties of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 547.68 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126389193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).