2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide

C22H25BrN2OS2 — CID 170845963

IUPAC2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide
SMILESBr.CCN1/C(=C/C(C)=C/C2Sc3ccccc3N2CCO)Sc2ccccc21
InChIInChI=1S/C22H24N2OS2.BrH/c1-3-23-17-8-4-6-10-19(17)26-21(23)14-16(2)15-22-24(12-13-25)18-9-5-7-11-20(18)27-22;/h4-11,14-15,22,25H,3,12-13H2,1-2H3;1H/b16-15+,21-14-;
InChIKeyKHPJSWCTLYUTAR-SKISHRGCSA-N
MW477.49 g/mol
LogP5.91
Rot. Bonds5

About 2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide

2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide (PubChem CID 170845963) has the molecular formula C22H25BrN2OS2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide.

Molecular Properties

Compound Name2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide
PubChem CID170845963
Molecular FormulaC22H25BrN2OS2
Molecular Weight477.49 g/mol
Exact Mass476.06
IUPAC Name2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide
SMILESBr.CCN1/C(=C/C(C)=C/C2Sc3ccccc3N2CCO)Sc2ccccc21
InChIInChI=1S/C22H24N2OS2.BrH/c1-3-23-17-8-4-6-10-19(17)26-21(23)14-16(2)15-22-24(12-13-25)18-9-5-7-11-20(18)27-22;/h4-11,14-15,22,25H,3,12-13H2,1-2H3;1H/b16-15+,21-14-;
InChIKeyKHPJSWCTLYUTAR-SKISHRGCSA-N
XLogP5.91
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide?
The IUPAC name of 2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide (CID 170845963) is 2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide.
What is the SMILES notation for 2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide?
The canonical SMILES for 2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide is Br.CCN1/C(=C/C(C)=C/C2Sc3ccccc3N2CCO)Sc2ccccc21.
What is the InChIKey of 2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide?
The InChIKey is KHPJSWCTLYUTAR-SKISHRGCSA-N. The full InChI is InChI=1S/C22H24N2OS2.BrH/c1-3-23-17-8-4-6-10-19(17)26-21(23)14-16(2)15-22-24(12-13-25)18-9-5-7-11-20(18)27-22;/h4-11,14-15,22,25H,3,12-13H2,1-2H3;1H/b16-15+,21-14-;.
What are the key properties of 2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide?
2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide has a molecular weight of 477.49 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide is sourced from PubChem (CID 170845963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).