(2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one

C33H32N2OS — CID 11562463

About (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one

(2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one (PubChem CID 11562463) has the molecular formula C33H32N2OS and a molecular weight of 504.70 g/mol. Its IUPAC name is (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one.

Molecular Properties

• Compound Name: (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
• PubChem CID: 11562463
• Molecular Formula: C33H32N2OS
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.22
• IUPAC Name: (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
• SMILES: CCN1/C(=C/C=C2\CC/C(=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C2=O)Sc2ccccc21
• InChI: InChI=1S/C33H32N2OS/c1-5-35-26-12-8-9-13-28(26)37-30(35)21-18-24-15-14-23(32(24)36)17-20-29-33(2,3)31-25-11-7-6-10-22(25)16-19-27(31)34(29)4/h6-13,16-21H,5,14-15H2,1-4H3/b23-17-,24-18+,29-20+,30-21-
• InChIKey: VDSQEFWDCLNSTD-GNHIOMPWSA-N
• XLogP: 8.14
• TPSA: 23.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one?

The IUPAC name of (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one (CID 11562463) is (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one.

What is the SMILES notation for (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one?

The canonical SMILES for (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one is CCN1/C(=C/C=C2\CC/C(=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C2=O)Sc2ccccc21.

What is the InChIKey of (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one?

The InChIKey is VDSQEFWDCLNSTD-GNHIOMPWSA-N. The full InChI is InChI=1S/C33H32N2OS/c1-5-35-26-12-8-9-13-28(26)37-30(35)21-18-24-15-14-23(32(24)36)17-20-29-33(2,3)31-25-11-7-6-10-22(25)16-19-27(31)34(29)4/h6-13,16-21H,5,14-15H2,1-4H3/b23-17-,24-18+,29-20+,30-21-.

What are the key properties of (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one?

(2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one has a molecular weight of 504.70 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one is sourced from PubChem (CID 11562463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).