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

C27H22N2O3S — CID 6038858

IUPAC(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)cc2)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C27H22N2O3S/c30-25(28-15-14-21-8-4-5-9-23(21)17-28)18-29-26(31)24(33-27(29)32)16-19-10-12-22(13-11-19)20-6-2-1-3-7-20/h1-13,16H,14-15,17-18H2/b24-16-
InChIKeyOVULUMUQMBUZFC-JLPGSUDCSA-N
MW454.55 g/mol
LogP4.97
Rot. Bonds4

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6038858) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6038858
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)cc2)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C27H22N2O3S/c30-25(28-15-14-21-8-4-5-9-23(21)17-28)18-29-26(31)24(33-27(29)32)16-19-10-12-22(13-11-19)20-6-2-1-3-7-20/h1-13,16H,14-15,17-18H2/b24-16-
InChIKeyOVULUMUQMBUZFC-JLPGSUDCSA-N
XLogP4.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126216366
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126214238
(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
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126359773
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126363136
5-[(2-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 5207330
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126278855
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
3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71955988
(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
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126380152
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6038858) is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)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-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)cc2)C1=O)N1CCc2ccccc2C1.
What is the InChIKey of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OVULUMUQMBUZFC-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H22N2O3S/c30-25(28-15-14-21-8-4-5-9-23(21)17-28)18-29-26(31)24(33-27(29)32)16-19-10-12-22(13-11-19)20-6-2-1-3-7-20/h1-13,16H,14-15,17-18H2/b24-16-.
What are the key properties of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 454.55 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6038858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).