ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole

C35H30N2O5S3 — CID 91585070

IUPACethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole
SMILESCCS(=O)(=O)[O-].CN1C(=CC(=Cc2sc3ccc(-c4ccco4)cc3[n+]2C)c2ccccc2)Sc2ccc(-c3ccco3)cc21
InChIInChI=1S/C33H25N2O2S2.C2H6O3S/c1-34-26-18-23(28-10-6-16-36-28)12-14-30(26)38-32(34)20-25(22-8-4-3-5-9-22)21-33-35(2)27-19-24(13-15-31(27)39-33)29-11-7-17-37-29;1-2-6(3,4)5/h3-21H,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyIBQWBUHTAGSNBK-UHFFFAOYSA-M
MW654.84 g/mol
LogP8.42
Rot. Bonds6

About ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole

ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole (PubChem CID 91585070) has the molecular formula C35H30N2O5S3 and a molecular weight of 654.84 g/mol. Its IUPAC name is ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Nameethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole
PubChem CID91585070
Molecular FormulaC35H30N2O5S3
Molecular Weight654.84 g/mol
Exact Mass654.13
IUPAC Nameethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole
SMILESCCS(=O)(=O)[O-].CN1C(=CC(=Cc2sc3ccc(-c4ccco4)cc3[n+]2C)c2ccccc2)Sc2ccc(-c3ccco3)cc21
InChIInChI=1S/C33H25N2O2S2.C2H6O3S/c1-34-26-18-23(28-10-6-16-36-28)12-14-30(26)38-32(34)20-25(22-8-4-3-5-9-22)21-33-35(2)27-19-24(13-15-31(27)39-33)29-11-7-17-37-29;1-2-6(3,4)5/h3-21H,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyIBQWBUHTAGSNBK-UHFFFAOYSA-M
XLogP8.42
TPSA90.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[(E)-2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 5809826
3-[2-[(E)-2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 5862663
naphtho(1,2-d)thiazolium, 2-(3-(3-ethyl-5-methyl-2(3h)-benzothiazolylidene)-2-(2-furanyl)-1-propen-1-yl)-1-(3-sulfopropyl)-, inner salt
CID 6437509
3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 20618271
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
2-[2-[2-[[3-(Carboxymethyl)-5-(furan-2-yl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzoxazol-3-yl]ethanesulfonate
CID 60098356
2-[2-[2-[[5-Fluoro-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-(furan-2-yl)-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 60098357
(1Z)-4-[(2Z)-2-[[5-(furan-2-yl)-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]-N-methylsulfonylbutanimidate
CID 60122626
3-[5-(Furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 72655691
3-[2-[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 109891
3-[2-[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-sulfonic acid
CID 109892
2-[2-[5-[4-(Difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 3382222

Frequently Asked Questions

What is the IUPAC name of ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole (CID 91585070) is ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole is CCS(=O)(=O)[O-].CN1C(=CC(=Cc2sc3ccc(-c4ccco4)cc3[n+]2C)c2ccccc2)Sc2ccc(-c3ccco3)cc21.
What is the InChIKey of ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is IBQWBUHTAGSNBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H25N2O2S2.C2H6O3S/c1-34-26-18-23(28-10-6-16-36-28)12-14-30(26)38-32(34)20-25(22-8-4-3-5-9-22)21-33-35(2)27-19-24(13-15-31(27)39-33)29-11-7-17-37-29;1-2-6(3,4)5/h3-21H,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole?
ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 654.84 g/mol, XLogP of 8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 91585070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).