5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one

C29H29N3O2S2 — CID 3426307

About 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one

5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one (PubChem CID 3426307) has the molecular formula C29H29N3O2S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one
• PubChem CID: 3426307
• Molecular Formula: C29H29N3O2S2
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.17
• IUPAC Name: 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\C(C)c3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccc(OC)cc21
• InChI: InChI=1S/C29H29N3O2S2/c1-4-31-24-19-23(34-3)15-16-25(24)35-28(31)26-27(33)32(18-17-21-11-7-5-8-12-21)29(36-26)30-20(2)22-13-9-6-10-14-22/h5-16,19-20H,4,17-18H2,1-3H3/b28-26?,30-29-
• InChIKey: ZJEFHNIROKCQQY-MRQDHODCSA-N
• XLogP: 6.73
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?

The IUPAC name of 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one (CID 3426307) is 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\C(C)c3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccc(OC)cc21.

What is the InChIKey of 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?

The InChIKey is ZJEFHNIROKCQQY-MRQDHODCSA-N. The full InChI is InChI=1S/C29H29N3O2S2/c1-4-31-24-19-23(34-3)15-16-25(24)35-28(31)26-27(33)32(18-17-21-11-7-5-8-12-21)29(36-26)30-20(2)22-13-9-6-10-14-22/h5-16,19-20H,4,17-18H2,1-3H3/b28-26?,30-29-.

What are the key properties of 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one?

5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one has a molecular weight of 515.70 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3426307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).