3-[2-[[3-[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-sulfonic acid

C33H34FN2O4S3+ — CID 72519820

IUPAC3-[2-[[3-[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-sulfonic acid
SMILESCCN1C(=CC=CC2=CC(=Cc3sc4ccc5occc5c4[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/p+1
InChIKeyHJAZYXLBIKRZNF-UHFFFAOYSA-O
MW637.84 g/mol
LogP8.51
Rot. Bonds8

About 3-[2-[[3-[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-sulfonic acid

3-[2-[[3-[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-sulfonic acid (PubChem CID 72519820) has the molecular formula C33H34FN2O4S3+ and a molecular weight of 637.84 g/mol. Its IUPAC name is 3-[2-[[3-[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-sulfonic acid.

Molecular Properties

Compound Name3-[2-[[3-[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-sulfonic acid
PubChem CID72519820
Molecular FormulaC33H34FN2O4S3+
Molecular Weight637.84 g/mol
Exact Mass637.17
IUPAC Name3-[2-[[3-[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-sulfonic acid
SMILESCCN1C(=CC=CC2=CC(=Cc3sc4ccc5occc5c4[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/p+1
InChIKeyHJAZYXLBIKRZNF-UHFFFAOYSA-O
XLogP8.51
TPSA74.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.84
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[3-[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-sulfonic acid?
The IUPAC name of 3-[2-[[3-[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-sulfonic acid (CID 72519820) is 3-[2-[[3-[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-sulfonic acid.
What is the SMILES notation for 3-[2-[[3-[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-sulfonic acid?
The canonical SMILES for 3-[2-[[3-[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-sulfonic acid is CCN1C(=CC=CC2=CC(=Cc3sc4ccc5occc5c4[n+]3CCCS(=O)(=O)O)CC(C)(C)C2)Sc2ccc(F)cc21.
What is the InChIKey of 3-[2-[[3-[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-sulfonic acid?
The InChIKey is HJAZYXLBIKRZNF-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-[2-[[3-[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-sulfonic acid?
3-[2-[[3-[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-sulfonic acid has a molecular weight of 637.84 g/mol, XLogP of 8.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[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-sulfonic acid is sourced from PubChem (CID 72519820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).