2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione

C36H30N2O2S2 — CID 53423098

About 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione

2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione (PubChem CID 53423098) has the molecular formula C36H30N2O2S2 and a molecular weight of 586.78 g/mol. Its IUPAC name is 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
• PubChem CID: 53423098
• Molecular Formula: C36H30N2O2S2
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.17
• IUPAC Name: 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
• SMILES: CCN1C(=CC=C2CCC(=CC=C3Sc4ccccc4N3CC)C2=C2C(=O)c3ccccc3C2=O)Sc2ccccc21
• InChI: InChI=1S/C36H30N2O2S2/c1-3-37-27-13-7-9-15-29(27)41-31(37)21-19-23-17-18-24(20-22-32-38(4-2)28-14-8-10-16-30(28)42-32)33(23)34-35(39)25-11-5-6-12-26(25)36(34)40/h5-16,19-22H,3-4,17-18H2,1-2H3
• InChIKey: IXPGQFPLEGSTJU-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione?

The IUPAC name of 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione (CID 53423098) is 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione.

What is the SMILES notation for 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione?

The canonical SMILES for 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione is CCN1C(=CC=C2CCC(=CC=C3Sc4ccccc4N3CC)C2=C2C(=O)c3ccccc3C2=O)Sc2ccccc21.

What is the InChIKey of 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione?

The InChIKey is IXPGQFPLEGSTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O2S2/c1-3-37-27-13-7-9-15-29(27)41-31(37)21-19-23-17-18-24(20-22-32-38(4-2)28-14-8-10-16-30(28)42-32)33(23)34-35(39)25-11-5-6-12-26(25)36(34)40/h5-16,19-22H,3-4,17-18H2,1-2H3.

What are the key properties of 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione?

2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione has a molecular weight of 586.78 g/mol, XLogP of 8.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione is sourced from PubChem (CID 53423098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).