(2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole

C23H17Br2N2OS+ — CID 71066810

IUPAC(2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole
SMILESCN1/C(=C/c2sc3ccc(Br)cc3[n+]2C)Oc2ccc(-c3ccc(Br)cc3)cc21
InChIInChI=1S/C23H17Br2N2OS/c1-26-18-11-15(14-3-6-16(24)7-4-14)5-9-20(18)28-22(26)13-23-27(2)19-12-17(25)8-10-21(19)29-23/h3-13H,1-2H3/q+1
InChIKeyNSYUYGRJXPNXGO-UHFFFAOYSA-N
MW529.28 g/mol
LogP6.74
Rot. Bonds2

About (2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole

(2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole (PubChem CID 71066810) has the molecular formula C23H17Br2N2OS+ and a molecular weight of 529.28 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole
PubChem CID71066810
Molecular FormulaC23H17Br2N2OS+
Molecular Weight529.28 g/mol
Exact Mass526.94
IUPAC Name(2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole
SMILESCN1/C(=C/c2sc3ccc(Br)cc3[n+]2C)Oc2ccc(-c3ccc(Br)cc3)cc21
InChIInChI=1S/C23H17Br2N2OS/c1-26-18-11-15(14-3-6-16(24)7-4-14)5-9-20(18)28-22(26)13-23-27(2)19-12-17(25)8-10-21(19)29-23/h3-13H,1-2H3/q+1
InChIKeyNSYUYGRJXPNXGO-UHFFFAOYSA-N
XLogP6.74
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.28
LogP ≤ 56.74
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 (2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole?
The IUPAC name of (2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole (CID 71066810) is (2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole.
What is the SMILES notation for (2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole?
The canonical SMILES for (2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole is CN1/C(=C/c2sc3ccc(Br)cc3[n+]2C)Oc2ccc(-c3ccc(Br)cc3)cc21.
What is the InChIKey of (2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole?
The InChIKey is NSYUYGRJXPNXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2N2OS/c1-26-18-11-15(14-3-6-16(24)7-4-14)5-9-20(18)28-22(26)13-23-27(2)19-12-17(25)8-10-21(19)29-23/h3-13H,1-2H3/q+1.
What are the key properties of (2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole?
(2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole has a molecular weight of 529.28 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole is sourced from PubChem (CID 71066810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).