(5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C28H25Cl2NO3S — CID 126143484

About (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126143484) has the molecular formula C28H25Cl2NO3S and a molecular weight of 526.49 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126143484
• Molecular Formula: C28H25Cl2NO3S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 525.09
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C(=O)N1CC1CCCCC1
• InChI: InChI=1S/C28H25Cl2NO3S/c29-23-13-20(15-25-27(32)31(28(33)35-25)16-18-6-2-1-3-7-18)14-24(30)26(23)34-17-19-10-11-21-8-4-5-9-22(21)12-19/h4-5,8-15,18H,1-3,6-7,16-17H2/b25-15+
• InChIKey: UMZUVLLPSRSIOG-MFKUBSTISA-N
• XLogP: 8.34
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126143484) is (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C(=O)N1CC1CCCCC1.

What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is UMZUVLLPSRSIOG-MFKUBSTISA-N. The full InChI is InChI=1S/C28H25Cl2NO3S/c29-23-13-20(15-25-27(32)31(28(33)35-25)16-18-6-2-1-3-7-18)14-24(30)26(23)34-17-19-10-11-21-8-4-5-9-22(21)12-19/h4-5,8-15,18H,1-3,6-7,16-17H2/b25-15+.

What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 526.49 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126143484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).