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

C25H24N2O2S — CID 91245452

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

4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 91245452) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 91245452
• Molecular Formula: C25H24N2O2S
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.16
• IUPAC Name: 4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: CC(C1=C(O)C(=C(C)C2Nc3ccccc3S2)C1=O)=C1Nc2ccccc2C1(C)C
• InChI: InChI=1S/C25H24N2O2S/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/h5-12,24,26-28H,1-4H3
• InChIKey: UJAGPFOILJLBAM-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
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-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one (CID 91245452) is 4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one.

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

The canonical SMILES for 4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one is CC(C1=C(O)C(=C(C)C2Nc3ccccc3S2)C1=O)=C1Nc2ccccc2C1(C)C.

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

The InChIKey is UJAGPFOILJLBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/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/h5-12,24,26-28H,1-4H3.

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

4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 416.55 g/mol, XLogP of 5.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 91245452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).