3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium

C40H33Br2N2O2S3+ — CID 59307292

IUPAC3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium
SMILESCc1ccc2c(c1)sc(/C=C(/C=C1\Sc3ccccc3N1CCOc1ccc(Br)cc1)Sc1ccccc1)[n+]2CCOc1ccc(Br)cc1
InChIInChI=1S/C40H33Br2N2O2S3/c1-28-11-20-36-38(25-28)49-40(44(36)22-24-46-32-18-14-30(42)15-19-32)27-34(47-33-7-3-2-4-8-33)26-39-43(35-9-5-6-10-37(35)48-39)21-23-45-31-16-12-29(41)13-17-31/h2-20,25-27H,21-24H2,1H3/q+1
InChIKeyAHFCMODBDPRLJE-UHFFFAOYSA-N
MW829.73 g/mol
LogP11.77
Rot. Bonds12

About 3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium

3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium (PubChem CID 59307292) has the molecular formula C40H33Br2N2O2S3+ and a molecular weight of 829.73 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium
PubChem CID59307292
Molecular FormulaC40H33Br2N2O2S3+
Molecular Weight829.73 g/mol
Exact Mass827.01
IUPAC Name3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium
SMILESCc1ccc2c(c1)sc(/C=C(/C=C1\Sc3ccccc3N1CCOc1ccc(Br)cc1)Sc1ccccc1)[n+]2CCOc1ccc(Br)cc1
InChIInChI=1S/C40H33Br2N2O2S3/c1-28-11-20-36-38(25-28)49-40(44(36)22-24-46-32-18-14-30(42)15-19-32)27-34(47-33-7-3-2-4-8-33)26-39-43(35-9-5-6-10-37(35)48-39)21-23-45-31-16-12-29(41)13-17-31/h2-20,25-27H,21-24H2,1H3/q+1
InChIKeyAHFCMODBDPRLJE-UHFFFAOYSA-N
XLogP11.77
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.73
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium (CID 59307292) is 3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium is Cc1ccc2c(c1)sc(/C=C(/C=C1\Sc3ccccc3N1CCOc1ccc(Br)cc1)Sc1ccccc1)[n+]2CCOc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium?
The InChIKey is AHFCMODBDPRLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33Br2N2O2S3/c1-28-11-20-36-38(25-28)49-40(44(36)22-24-46-32-18-14-30(42)15-19-32)27-34(47-33-7-3-2-4-8-33)26-39-43(35-9-5-6-10-37(35)48-39)21-23-45-31-16-12-29(41)13-17-31/h2-20,25-27H,21-24H2,1H3/q+1.
What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium?
3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium has a molecular weight of 829.73 g/mol, XLogP of 11.77, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 59307292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).