(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H21BrClNO4S — CID 126383218

About (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126383218) has the molecular formula C22H21BrClNO4S and a molecular weight of 510.84 g/mol. Its IUPAC name is (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126383218
• Molecular Formula: C22H21BrClNO4S
• Molecular Weight: 510.84 g/mol
• Exact Mass: 509.01
• IUPAC Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC
• InChI: InChI=1S/C22H21BrClNO4S/c1-4-13(2)29-20-17(24)9-15(10-18(20)28-3)11-19-21(26)25(22(27)30-19)12-14-5-7-16(23)8-6-14/h5-11,13H,4,12H2,1-3H3/b19-11-/t13-/m0/s1
• InChIKey: QSICDEPAHOXCEJ-JFENUBAZSA-N
• XLogP: 6.52
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.84
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126383218) is (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC.

What is the InChIKey of (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is QSICDEPAHOXCEJ-JFENUBAZSA-N. The full InChI is InChI=1S/C22H21BrClNO4S/c1-4-13(2)29-20-17(24)9-15(10-18(20)28-3)11-19-21(26)25(22(27)30-19)12-14-5-7-16(23)8-6-14/h5-11,13H,4,12H2,1-3H3/b19-11-/t13-/m0/s1.

What are the key properties of (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 510.84 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126383218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).