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

C23H21ClN2O5S — CID 126347185

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

(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126347185) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126347185
• Molecular Formula: C23H21ClN2O5S
• Molecular Weight: 472.95 g/mol
• Exact Mass: 472.09
• IUPAC Name: (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1O
• InChI: InChI=1S/C23H21ClN2O5S/c1-2-31-18-10-14(9-17(24)21(18)28)11-19-22(29)26(23(30)32-19)13-20(27)25-8-7-15-5-3-4-6-16(15)12-25/h3-6,9-11,28H,2,7-8,12-13H2,1H3/b19-11-
• InChIKey: DTQBKYPAHVJPDH-ODLFYWEKSA-N
• XLogP: 4.07
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.95
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126347185) is (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1O.

What is the InChIKey of (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is DTQBKYPAHVJPDH-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-2-31-18-10-14(9-17(24)21(18)28)11-19-22(29)26(23(30)32-19)13-20(27)25-8-7-15-5-3-4-6-16(15)12-25/h3-6,9-11,28H,2,7-8,12-13H2,1H3/b19-11-.

What are the key properties of (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 472.95 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126347185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).