3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C24H26N2O5S3 — CID 44584944

IUPAC3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCN1/C(=C\C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])OC)Sc2ccc(OC)cc21
InChIInChI=1S/C24H26N2O5S3/c1-4-25-20-14-17(30-2)10-11-22(20)33-23(25)15-18(31-3)16-24-26(12-7-13-34(27,28)29)19-8-5-6-9-21(19)32-24/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3
InChIKeyYGIKJGIQWDUYOD-UHFFFAOYSA-N
MW518.68 g/mol
LogP4.59
Rot. Bonds9

About 3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 44584944) has the molecular formula C24H26N2O5S3 and a molecular weight of 518.68 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID44584944
Molecular FormulaC24H26N2O5S3
Molecular Weight518.68 g/mol
Exact Mass518.10
IUPAC Name3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCN1/C(=C\C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])OC)Sc2ccc(OC)cc21
InChIInChI=1S/C24H26N2O5S3/c1-4-25-20-14-17(30-2)10-11-22(20)33-23(25)15-18(31-3)16-24-26(12-7-13-34(27,28)29)19-8-5-6-9-21(19)32-24/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3
InChIKeyYGIKJGIQWDUYOD-UHFFFAOYSA-N
XLogP4.59
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 44584944) is 3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCN1/C(=C\C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])OC)Sc2ccc(OC)cc21.
What is the InChIKey of 3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is YGIKJGIQWDUYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S3/c1-4-25-20-14-17(30-2)10-11-22(20)33-23(25)15-18(31-3)16-24-26(12-7-13-34(27,28)29)19-8-5-6-9-21(19)32-24/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3.
What are the key properties of 3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 518.68 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 44584944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).