5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole

C22H17ClFN2OS+ — CID 59956007

IUPAC5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole
SMILESCC[n+]1c(C(F)=C2Oc3ccc(Cl)cc3N2C)sc2ccc3ccccc3c21
InChIInChI=1S/C22H17ClFN2OS/c1-3-26-20-15-7-5-4-6-13(15)8-11-18(20)28-22(26)19(24)21-25(2)16-12-14(23)9-10-17(16)27-21/h4-12H,3H2,1-2H3/q+1
InChIKeyHPQLTNXUEUPUNA-UHFFFAOYSA-N
MW411.91 g/mol
LogP6.14
Rot. Bonds2

About 5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole

5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole (PubChem CID 59956007) has the molecular formula C22H17ClFN2OS+ and a molecular weight of 411.91 g/mol. Its IUPAC name is 5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole
PubChem CID59956007
Molecular FormulaC22H17ClFN2OS+
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Name5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole
SMILESCC[n+]1c(C(F)=C2Oc3ccc(Cl)cc3N2C)sc2ccc3ccccc3c21
InChIInChI=1S/C22H17ClFN2OS/c1-3-26-20-15-7-5-4-6-13(15)8-11-18(20)28-22(26)19(24)21-25(2)16-12-14(23)9-10-17(16)27-21/h4-12H,3H2,1-2H3/q+1
InChIKeyHPQLTNXUEUPUNA-UHFFFAOYSA-N
XLogP6.14
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 56.14
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 5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole (CID 59956007) is 5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole is CC[n+]1c(C(F)=C2Oc3ccc(Cl)cc3N2C)sc2ccc3ccccc3c21.
What is the InChIKey of 5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole?
The InChIKey is HPQLTNXUEUPUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN2OS/c1-3-26-20-15-7-5-4-6-13(15)8-11-18(20)28-22(26)19(24)21-25(2)16-12-14(23)9-10-17(16)27-21/h4-12H,3H2,1-2H3/q+1.
What are the key properties of 5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole?
5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole has a molecular weight of 411.91 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-fluoromethylidene]-3-methyl-1,3-benzoxazole is sourced from PubChem (CID 59956007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).