(5Z)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C26H27BrN2O5S — CID 126388007

About (5Z)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126388007) has the molecular formula C26H27BrN2O5S and a molecular weight of 559.48 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]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-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126388007
• Molecular Formula: C26H27BrN2O5S
• Molecular Weight: 559.48 g/mol
• Exact Mass: 558.08
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@H](C)Oc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC
• InChI: InChI=1S/C26H27BrN2O5S/c1-4-16(2)34-24-20(27)11-17(12-21(24)33-3)13-22-25(31)29(26(32)35-22)15-23(30)28-10-9-18-7-5-6-8-19(18)14-28/h5-8,11-13,16H,4,9-10,14-15H2,1-3H3/b22-13-/t16-/m0/s1
• InChIKey: VBLHOLXCEDMGDI-GLFIFPSUSA-N
• XLogP: 5.26
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	5.26
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-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]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-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126388007) is (5Z)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]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-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]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-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CC[C@H](C)Oc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC.

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

The InChIKey is VBLHOLXCEDMGDI-GLFIFPSUSA-N. The full InChI is InChI=1S/C26H27BrN2O5S/c1-4-16(2)34-24-20(27)11-17(12-21(24)33-3)13-22-25(31)29(26(32)35-22)15-23(30)28-10-9-18-7-5-6-8-19(18)14-28/h5-8,11-13,16H,4,9-10,14-15H2,1-3H3/b22-13-/t16-/m0/s1.

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

(5Z)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 559.48 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126388007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).