3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C33H33FN2O4S3 — CID 59111157

IUPAC3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCN1/C(=C/C=C/C2=C/C(=C/c3sc4ccc5occc5c4[n+]3CCCS(=O)(=O)[O-])CC(C)(C)C2)Sc2ccc(F)cc21
InChIInChI=1S/C33H33FN2O4S3/c1-4-35-26-19-24(34)9-11-28(26)41-30(35)8-5-7-22-17-23(21-33(2,3)20-22)18-31-36(14-6-16-43(37,38)39)32-25-13-15-40-27(25)10-12-29(32)42-31/h5,7-13,15,17-19H,4,6,14,16,20-21H2,1-3H3
InChIKeyHJAZYXLBIKRZNF-UHFFFAOYSA-N
MW636.84 g/mol
LogP8.17
Rot. Bonds8

About 3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 59111157) has the molecular formula C33H33FN2O4S3 and a molecular weight of 636.84 g/mol. Its IUPAC name is 3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID59111157
Molecular FormulaC33H33FN2O4S3
Molecular Weight636.84 g/mol
Exact Mass636.16
IUPAC Name3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCN1/C(=C/C=C/C2=C/C(=C/c3sc4ccc5occc5c4[n+]3CCCS(=O)(=O)[O-])CC(C)(C)C2)Sc2ccc(F)cc21
InChIInChI=1S/C33H33FN2O4S3/c1-4-35-26-19-24(34)9-11-28(26)41-30(35)8-5-7-22-17-23(21-33(2,3)20-22)18-31-36(14-6-16-43(37,38)39)32-25-13-15-40-27(25)10-12-29(32)42-31/h5,7-13,15,17-19H,4,6,14,16,20-21H2,1-3H3
InChIKeyHJAZYXLBIKRZNF-UHFFFAOYSA-N
XLogP8.17
TPSA77.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 59111157) is 3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCN1/C(=C/C=C/C2=C/C(=C/c3sc4ccc5occc5c4[n+]3CCCS(=O)(=O)[O-])CC(C)(C)C2)Sc2ccc(F)cc21.
What is the InChIKey of 3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is HJAZYXLBIKRZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O4S3/c1-4-35-26-19-24(34)9-11-28(26)41-30(35)8-5-7-22-17-23(21-33(2,3)20-22)18-31-36(14-6-16-43(37,38)39)32-25-13-15-40-27(25)10-12-29(32)42-31/h5,7-13,15,17-19H,4,6,14,16,20-21H2,1-3H3.
What are the key properties of 3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 636.84 g/mol, XLogP of 8.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59111157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).