(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H22ClNO4S — CID 126064664

About (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126064664) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126064664
• Molecular Formula: C19H22ClNO4S
• Molecular Weight: 395.91 g/mol
• Exact Mass: 395.10
• IUPAC Name: (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OCC
• InChI: InChI=1S/C19H22ClNO4S/c1-4-7-8-21-18(22)16(26-19(21)23)12-13-10-14(20)17(25-9-5-2)15(11-13)24-6-3/h5,10-12H,2,4,6-9H2,1,3H3/b16-12-
• InChIKey: NIVRAZDIKUXMOP-VBKFSLOCSA-N
• XLogP: 5.14
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.91
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126064664) is (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OCC.

What is the InChIKey of (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is NIVRAZDIKUXMOP-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-4-7-8-21-18(22)16(26-19(21)23)12-13-10-14(20)17(25-9-5-2)15(11-13)24-6-3/h5,10-12H,2,4,6-9H2,1,3H3/b16-12-.

What are the key properties of (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 395.91 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126064664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).