(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C29H24I2N2O4S — CID 126393239

IUPAC(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(COc2c(I)cc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)cc2I)c1
InChIInChI=1S/C29H24I2N2O4S/c1-18-5-4-6-19(11-18)17-37-27-23(30)12-20(13-24(27)31)14-25-28(35)33(29(36)38-25)16-26(34)32-10-9-21-7-2-3-8-22(21)15-32/h2-8,11-14H,9-10,15-17H2,1H3/b25-14-
InChIKeyVOWBQFDHCZBOHO-QFEZKATASA-N
MW750.40 g/mol
LogP6.40
Rot. Bonds6

About (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126393239) has the molecular formula C29H24I2N2O4S and a molecular weight of 750.40 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126393239
Molecular FormulaC29H24I2N2O4S
Molecular Weight750.40 g/mol
Exact Mass749.95
IUPAC Name(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(COc2c(I)cc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)cc2I)c1
InChIInChI=1S/C29H24I2N2O4S/c1-18-5-4-6-19(11-18)17-37-27-23(30)12-20(13-24(27)31)14-25-28(35)33(29(36)38-25)16-26(34)32-10-9-21-7-2-3-8-22(21)15-32/h2-8,11-14H,9-10,15-17H2,1H3/b25-14-
InChIKeyVOWBQFDHCZBOHO-QFEZKATASA-N
XLogP6.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.40
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid
CID 126374870
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126388779
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126270897
4-[[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126386633
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126280707
(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126267275
(5Z)-5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126281933
(5Z)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126387181
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126281327
2-[[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 126376949
2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126383474
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3600137

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126393239) is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]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-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cccc(COc2c(I)cc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)cc2I)c1.
What is the InChIKey of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VOWBQFDHCZBOHO-QFEZKATASA-N. The full InChI is InChI=1S/C29H24I2N2O4S/c1-18-5-4-6-19(11-18)17-37-27-23(30)12-20(13-24(27)31)14-25-28(35)33(29(36)38-25)16-26(34)32-10-9-21-7-2-3-8-22(21)15-32/h2-8,11-14H,9-10,15-17H2,1H3/b25-14-.
What are the key properties of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 750.40 g/mol, XLogP of 6.40, 6 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-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126393239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).