(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

C29H25ClN2O5S — CID 126281933

About (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

(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 (PubChem CID 126281933) has the molecular formula C29H25ClN2O5S and a molecular weight of 549.05 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 126281933
• Molecular Formula: C29H25ClN2O5S
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.12
• IUPAC Name: (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
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C29H25ClN2O5S/c1-36-24-14-20(13-23(30)27(24)37-18-19-7-3-2-4-8-19)15-25-28(34)32(29(35)38-25)17-26(33)31-12-11-21-9-5-6-10-22(21)16-31/h2-10,13-15H,11-12,16-18H2,1H3/b25-15-
• InChIKey: WRKYOLFAQCONFZ-MYYYXRDXSA-N
• XLogP: 5.55
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
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-methoxy-4-phenylmethoxyphenyl)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-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126281933) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1OCc1ccccc1.

What is the InChIKey of (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?

The InChIKey is WRKYOLFAQCONFZ-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H25ClN2O5S/c1-36-24-14-20(13-23(30)27(24)37-18-19-7-3-2-4-8-19)15-25-28(34)32(29(35)38-25)17-26(33)31-12-11-21-9-5-6-10-22(21)16-31/h2-10,13-15H,11-12,16-18H2,1H3/b25-15-.

What are the key properties of (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?

(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 has a molecular weight of 549.05 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 126281933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).