3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole

C27H21N2OS+ — CID 71213870

IUPAC3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole
SMILESCN1C(=Cc2sc3ccc4ccccc4c3[n+]2C)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C27H21N2OS/c1-28-22-16-20(18-8-4-3-5-9-18)12-14-23(22)30-25(28)17-26-29(2)27-21-11-7-6-10-19(21)13-15-24(27)31-26/h3-17H,1-2H3/q+1
InChIKeySECKFLGONFGGIO-UHFFFAOYSA-N
MW421.55 g/mol
LogP6.37
Rot. Bonds2

About 3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole

3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole (PubChem CID 71213870) has the molecular formula C27H21N2OS+ and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole
PubChem CID71213870
Molecular FormulaC27H21N2OS+
Molecular Weight421.55 g/mol
Exact Mass421.14
IUPAC Name3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole
SMILESCN1C(=Cc2sc3ccc4ccccc4c3[n+]2C)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C27H21N2OS/c1-28-22-16-20(18-8-4-3-5-9-18)12-14-23(22)30-25(28)17-26-29(2)27-21-11-7-6-10-19(21)13-15-24(27)31-26/h3-17H,1-2H3/q+1
InChIKeySECKFLGONFGGIO-UHFFFAOYSA-N
XLogP6.37
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole?
The IUPAC name of 3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole (CID 71213870) is 3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole.
What is the SMILES notation for 3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole?
The canonical SMILES for 3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole is CN1C(=Cc2sc3ccc4ccccc4c3[n+]2C)Oc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole?
The InChIKey is SECKFLGONFGGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2OS/c1-28-22-16-20(18-8-4-3-5-9-18)12-14-23(22)30-25(28)17-26-29(2)27-21-11-7-6-10-19(21)13-15-24(27)31-26/h3-17H,1-2H3/q+1.
What are the key properties of 3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole?
3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole has a molecular weight of 421.55 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 71213870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).