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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Related Compounds

4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
CID 6454300
(2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole
CID 71066810
2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate
CID 59974343
4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 59961149
ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 91108498
2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
CID 59974350
[2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate
CID 59971062
ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate
CID 90971714
5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole
CID 71146065
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole
CID 71036058
ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
CID 54402971
4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59886181

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).