(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

C30H31N3O3S — CID 126383990

IUPAC(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
SMILESCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C30H31N3O3S/c1-19(2)22-9-11-26(12-10-22)33-20(3)15-25(21(33)4)16-27-29(35)32(30(36)37-27)18-28(34)31-14-13-23-7-5-6-8-24(23)17-31/h5-12,15-16,19H,13-14,17-18H2,1-4H3/b27-16-
InChIKeyXATNMHYDGXTECA-YUMHPJSZSA-N
MW513.66 g/mol
LogP5.84
Rot. Bonds5

About (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

(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 (PubChem CID 126383990) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126383990
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Name(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
SMILESCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C30H31N3O3S/c1-19(2)22-9-11-26(12-10-22)33-20(3)15-25(21(33)4)16-27-29(35)32(30(36)37-27)18-28(34)31-14-13-23-7-5-6-8-24(23)17-31/h5-12,15-16,19H,13-14,17-18H2,1-4H3/b27-16-
InChIKeyXATNMHYDGXTECA-YUMHPJSZSA-N
XLogP5.84
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.84
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

(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
(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
(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
(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-[[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
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
5-[(2-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 5207330
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4986106

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is XATNMHYDGXTECA-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-19(2)22-9-11-26(12-10-22)33-20(3)15-25(21(33)4)16-27-29(35)32(30(36)37-27)18-28(34)31-14-13-23-7-5-6-8-24(23)17-31/h5-12,15-16,19H,13-14,17-18H2,1-4H3/b27-16-.
What are the key properties of (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?
(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 has a molecular weight of 513.66 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126383990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).