4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C50H64ClN2O3S+ — CID 123211920

About 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 123211920) has the molecular formula C50H64ClN2O3S+ and a molecular weight of 808.59 g/mol. Its IUPAC name is 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 123211920
• Molecular Formula: C50H64ClN2O3S+
• Molecular Weight: 808.59 g/mol
• Exact Mass: 807.43
• IUPAC Name: 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: CCCCCCCCCCCCN1C(=CC2=C(O)C(=Cc3sc4ccc(Cl)cc4[n+]3CCCCCCCCCCCC)C2=O)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C50H63ClN2O3S/c1-3-5-7-9-11-13-15-17-19-24-32-52-43-34-39(38-26-22-21-23-27-38)28-30-45(43)56-47(52)36-41-49(54)42(50(41)55)37-48-53(44-35-40(51)29-31-46(44)57-48)33-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-31,34-37H,3-20,24-25,32-33H2,1-2H3/p+1
• InChIKey: PLQYCLWCLDWCKU-UHFFFAOYSA-O
• XLogP: 14.87
• TPSA: 53.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.59
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 123211920) is 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is CCCCCCCCCCCCN1C(=CC2=C(O)C(=Cc3sc4ccc(Cl)cc4[n+]3CCCCCCCCCCCC)C2=O)Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is PLQYCLWCLDWCKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H63ClN2O3S/c1-3-5-7-9-11-13-15-17-19-24-32-52-43-34-39(38-26-22-21-23-27-38)28-30-45(43)56-47(52)36-41-49(54)42(50(41)55)37-48-53(44-35-40(51)29-31-46(44)57-48)33-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-31,34-37H,3-20,24-25,32-33H2,1-2H3/p+1.

What are the key properties of 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 808.59 g/mol, XLogP of 14.87, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 123211920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).