(5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H20Cl3NO4S — CID 126017856

About (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126017856) has the molecular formula C22H20Cl3NO4S and a molecular weight of 500.83 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126017856
• Molecular Formula: C22H20Cl3NO4S
• Molecular Weight: 500.83 g/mol
• Exact Mass: 499.02
• IUPAC Name: (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O
• InChI: InChI=1S/C22H20Cl3NO4S/c1-4-12(2)26-21(27)19(31-22(26)28)10-14-8-17(25)20(18(9-14)29-3)30-11-13-5-6-15(23)16(24)7-13/h5-10,12H,4,11H2,1-3H3/b19-10+/t12-/m0/s1
• InChIKey: FWJLQCCSBOVNCJ-NJDFMEINSA-N
• XLogP: 7.07
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.83
LogP ≤ 5	7.07
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 (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126017856) is (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O.

What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is FWJLQCCSBOVNCJ-NJDFMEINSA-N. The full InChI is InChI=1S/C22H20Cl3NO4S/c1-4-12(2)26-21(27)19(31-22(26)28)10-14-8-17(25)20(18(9-14)29-3)30-11-13-5-6-15(23)16(24)7-13/h5-10,12H,4,11H2,1-3H3/b19-10+/t12-/m0/s1.

What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 500.83 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126017856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).