3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C31H28N2O4S3 — CID 6437509

IUPAC3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCN1/C(=C/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])c2ccco2)Sc2ccc(C)cc21
InChIInChI=1S/C31H28N2O4S3/c1-3-32-25-18-21(2)11-13-27(25)38-29(32)19-23(26-10-6-16-37-26)20-30-33(15-7-17-40(34,35)36)31-24-9-5-4-8-22(24)12-14-28(31)39-30/h4-6,8-14,16,18-20H,3,7,15,17H2,1-2H3
InChIKeyUYLBZKFZSFHEDU-UHFFFAOYSA-N
MW588.78 g/mol
LogP7.19
Rot. Bonds8

About 3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 6437509) has the molecular formula C31H28N2O4S3 and a molecular weight of 588.78 g/mol. Its IUPAC name is 3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID6437509
Molecular FormulaC31H28N2O4S3
Molecular Weight588.78 g/mol
Exact Mass588.12
IUPAC Name3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCN1/C(=C/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])c2ccco2)Sc2ccc(C)cc21
InChIInChI=1S/C31H28N2O4S3/c1-3-32-25-18-21(2)11-13-27(25)38-29(32)19-23(26-10-6-16-37-26)20-30-33(15-7-17-40(34,35)36)31-24-9-5-4-8-22(24)12-14-28(31)39-30/h4-6,8-14,16,18-20H,3,7,15,17H2,1-2H3
InChIKeyUYLBZKFZSFHEDU-UHFFFAOYSA-N
XLogP7.19
TPSA77.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 6437509) is 3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCN1/C(=C/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])c2ccco2)Sc2ccc(C)cc21.
What is the InChIKey of 3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is UYLBZKFZSFHEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4S3/c1-3-32-25-18-21(2)11-13-27(25)38-29(32)19-23(26-10-6-16-37-26)20-30-33(15-7-17-40(34,35)36)31-24-9-5-4-8-22(24)12-14-28(31)39-30/h4-6,8-14,16,18-20H,3,7,15,17H2,1-2H3.
What are the key properties of 3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 588.78 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 6437509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).