(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one

C25H23N2O2S2+ — CID 153467515

About (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one

(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one (PubChem CID 153467515) has the molecular formula C25H23N2O2S2+ and a molecular weight of 447.61 g/mol. Its IUPAC name is (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one
• PubChem CID: 153467515
• Molecular Formula: C25H23N2O2S2+
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.12
• IUPAC Name: (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one
• SMILES: CCN1/C(=C\C2=C(SC)/C(=C\c3sc4ccccc4[n+]3CC)C2=O)Oc2ccccc21
• InChI: InChI=1S/C25H23N2O2S2/c1-4-26-18-10-6-8-12-20(18)29-22(26)14-16-24(28)17(25(16)30-3)15-23-27(5-2)19-11-7-9-13-21(19)31-23/h6-15H,4-5H2,1-3H3/q+1
• InChIKey: VYQIZTOKVONXHS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 33.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one?

The IUPAC name of (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one (CID 153467515) is (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one.

What is the SMILES notation for (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one?

The canonical SMILES for (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one is CCN1/C(=C\C2=C(SC)/C(=C\c3sc4ccccc4[n+]3CC)C2=O)Oc2ccccc21.

What is the InChIKey of (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one?

The InChIKey is VYQIZTOKVONXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2O2S2/c1-4-26-18-10-6-8-12-20(18)29-22(26)14-16-24(28)17(25(16)30-3)15-23-27(5-2)19-11-7-9-13-21(19)31-23/h6-15H,4-5H2,1-3H3/q+1.

What are the key properties of (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one?

(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one has a molecular weight of 447.61 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one is sourced from PubChem (CID 153467515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).