(5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C29H28ClNO4S — CID 18837107

About (5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18837107) has the molecular formula C29H28ClNO4S and a molecular weight of 522.07 g/mol. Its IUPAC name is (5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18837107
• Molecular Formula: C29H28ClNO4S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.14
• IUPAC Name: (5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCc1ccc(N2C(=O)S/C(=C\c3ccc(OCc4ccccc4Cl)c(OCC)c3)C2=O)cc1
• InChI: InChI=1S/C29H28ClNO4S/c1-3-5-8-20-11-14-23(15-12-20)31-28(32)27(36-29(31)33)18-21-13-16-25(26(17-21)34-4-2)35-19-22-9-6-7-10-24(22)30/h6-7,9-18H,3-5,8,19H2,1-2H3/b27-18-
• InChIKey: KJUKYKORLAILFT-IMRQLAEWSA-N
• XLogP: 7.90
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	7.90
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-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18837107) is (5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCc1ccc(N2C(=O)S/C(=C\c3ccc(OCc4ccccc4Cl)c(OCC)c3)C2=O)cc1.

What is the InChIKey of (5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is KJUKYKORLAILFT-IMRQLAEWSA-N. The full InChI is InChI=1S/C29H28ClNO4S/c1-3-5-8-20-11-14-23(15-12-20)31-28(32)27(36-29(31)33)18-21-13-16-25(26(17-21)34-4-2)35-19-22-9-6-7-10-24(22)30/h6-7,9-18H,3-5,8,19H2,1-2H3/b27-18-.

What are the key properties of (5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 522.07 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).