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

C21H16BrClN2O4S — CID 126382497

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

(5Z)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126382497) has the molecular formula C21H16BrClN2O4S and a molecular weight of 507.79 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-chloro-2-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-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126382497
• Molecular Formula: C21H16BrClN2O4S
• Molecular Weight: 507.79 g/mol
• Exact Mass: 505.97
• IUPAC Name: (5Z)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc(Br)c2O)C1=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C21H16BrClN2O4S/c22-16-9-15(23)7-14(19(16)27)8-17-20(28)25(21(29)30-17)11-18(26)24-6-5-12-3-1-2-4-13(12)10-24/h1-4,7-9,27H,5-6,10-11H2/b17-8-
• InChIKey: KMNDGADRYAYPDX-IUXPMGMMSA-N
• XLogP: 4.43
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.79
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-bromo-5-chloro-2-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-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126382497) is (5Z)-5-[(3-bromo-5-chloro-2-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-bromo-5-chloro-2-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-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc(Br)c2O)C1=O)N1CCc2ccccc2C1.

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

The InChIKey is KMNDGADRYAYPDX-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H16BrClN2O4S/c22-16-9-15(23)7-14(19(16)27)8-17-20(28)25(21(29)30-17)11-18(26)24-6-5-12-3-1-2-4-13(12)10-24/h1-4,7-9,27H,5-6,10-11H2/b17-8-.

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

(5Z)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 507.79 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126382497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).