2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol

C23H23N2O2S2+ — CID 1194689

IUPAC2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESOCCN1C(=C2C=C(c3sc4ccccc4[n+]3CCO)CC2)Sc2ccccc21
InChIInChI=1S/C23H23N2O2S2/c26-13-11-24-18-5-1-3-7-20(18)28-22(24)16-9-10-17(15-16)23-25(12-14-27)19-6-2-4-8-21(19)29-23/h1-8,15,26-27H,9-14H2/q+1
InChIKeyYJBGQQSPSBGMCO-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.17
Rot. Bonds5

About 2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol

2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol (PubChem CID 1194689) has the molecular formula C23H23N2O2S2+ and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol
PubChem CID1194689
Molecular FormulaC23H23N2O2S2+
Molecular Weight423.58 g/mol
Exact Mass423.12
IUPAC Name2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESOCCN1C(=C2C=C(c3sc4ccccc4[n+]3CCO)CC2)Sc2ccccc21
InChIInChI=1S/C23H23N2O2S2/c26-13-11-24-18-5-1-3-7-20(18)28-22(24)16-9-10-17(15-16)23-25(12-14-27)19-6-2-4-8-21(19)29-23/h1-8,15,26-27H,9-14H2/q+1
InChIKeyYJBGQQSPSBGMCO-UHFFFAOYSA-N
XLogP4.17
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 20594923
2-[(2Z)-2-[(2E,4E)-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanol bromide
CID 14177477
2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol
CID 22310324
sodium 3-[(2Z)-5-chloro-2-[3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 44669696
2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole
CID 11973175
2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
CID 53424074
3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid
CID 58321832
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole
CID 177477613
3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide
CID 91869543
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58783071
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole iodide
CID 138398295

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol?
The IUPAC name of 2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol (CID 1194689) is 2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol.
What is the SMILES notation for 2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol?
The canonical SMILES for 2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol is OCCN1C(=C2C=C(c3sc4ccccc4[n+]3CCO)CC2)Sc2ccccc21.
What is the InChIKey of 2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol?
The InChIKey is YJBGQQSPSBGMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O2S2/c26-13-11-24-18-5-1-3-7-20(18)28-22(24)16-9-10-17(15-16)23-25(12-14-27)19-6-2-4-8-21(19)29-23/h1-8,15,26-27H,9-14H2/q+1.
What are the key properties of 2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol?
2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 423.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 1194689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).