4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one

C25H22N2O2S — CID 161435556

About 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one

4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 161435556) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 161435556
• Molecular Formula: C25H22N2O2S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.14
• IUPAC Name: 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: CC(=C1C(=O)C(/C(C)=C2/Nc3ccccc3C2(C)C)=C1O)c1nc2ccccc2s1
• InChI: InChI=1S/C25H22N2O2S/c1-13(23-25(3,4)15-9-5-6-10-16(15)26-23)19-21(28)20(22(19)29)14(2)24-27-17-11-7-8-12-18(17)30-24/h5-12,26,28H,1-4H3/b20-14?,23-13+
• InChIKey: SWQOEUSMOHLNQV-CCFYALFISA-N
• XLogP: 6.14
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one (CID 161435556) is 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one is CC(=C1C(=O)C(/C(C)=C2/Nc3ccccc3C2(C)C)=C1O)c1nc2ccccc2s1.

What is the InChIKey of 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is SWQOEUSMOHLNQV-CCFYALFISA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-13(23-25(3,4)15-9-5-6-10-16(15)26-23)19-21(28)20(22(19)29)14(2)24-27-17-11-7-8-12-18(17)30-24/h5-12,26,28H,1-4H3/b20-14?,23-13+.

What are the key properties of 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?

4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 414.53 g/mol, XLogP of 6.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 161435556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).