1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one

C30H25N2OS+ — CID 135416072

IUPAC1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one
SMILESCCCC(=O)n1c(-c2ccccc2)c2cc/c(=C\c3sc4ccccc4[n+]3C)c3cccc1c23
InChIInChI=1S/C30H25N2OS/c1-3-10-27(33)32-25-15-9-13-22-21(19-28-31(2)24-14-7-8-16-26(24)34-28)17-18-23(29(22)25)30(32)20-11-5-4-6-12-20/h4-9,11-19H,3,10H2,1-2H3/q+1
InChIKeyGVJURWDMYQXOJC-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.49
Rot. Bonds4

About 1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one

1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one (PubChem CID 135416072) has the molecular formula C30H25N2OS+ and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one
PubChem CID135416072
Molecular FormulaC30H25N2OS+
Molecular Weight461.61 g/mol
Exact Mass461.17
IUPAC Name1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one
SMILESCCCC(=O)n1c(-c2ccccc2)c2cc/c(=C\c3sc4ccccc4[n+]3C)c3cccc1c23
InChIInChI=1S/C30H25N2OS/c1-3-10-27(33)32-25-15-9-13-22-21(19-28-31(2)24-14-7-8-16-26(24)34-28)17-18-23(29(22)25)30(32)20-11-5-4-6-12-20/h4-9,11-19H,3,10H2,1-2H3/q+1
InChIKeyGVJURWDMYQXOJC-UHFFFAOYSA-N
XLogP6.49
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one?
The IUPAC name of 1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one (CID 135416072) is 1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one.
What is the SMILES notation for 1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one?
The canonical SMILES for 1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one is CCCC(=O)n1c(-c2ccccc2)c2cc/c(=C\c3sc4ccccc4[n+]3C)c3cccc1c23.
What is the InChIKey of 1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one?
The InChIKey is GVJURWDMYQXOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N2OS/c1-3-10-27(33)32-25-15-9-13-22-21(19-28-31(2)24-14-7-8-16-26(24)34-28)17-18-23(29(22)25)30(32)20-11-5-4-6-12-20/h4-9,11-19H,3,10H2,1-2H3/q+1.
What are the key properties of 1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one?
1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one has a molecular weight of 461.61 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-5-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-phenylbenzo[cd]indol-1-yl]butan-1-one is sourced from PubChem (CID 135416072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).