(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride

C12H14ClNOS — CID 23192492

IUPAC(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
SMILESCC[n+]1c(/C=C(\C)O)sc2ccccc21.[Cl-]
InChIInChI=1S/C12H13NOS.ClH/c1-3-13-10-6-4-5-7-11(10)15-12(13)8-9(2)14;/h4-8H,3H2,1-2H3;1H
InChIKeyQAVZCDSARHLMCC-UHFFFAOYSA-N
MW255.77 g/mol
LogP0.13
Rot. Bonds2

About (E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride

(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride (PubChem CID 23192492) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is (E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride.

Molecular Properties

Compound Name(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
PubChem CID23192492
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
SMILESCC[n+]1c(/C=C(\C)O)sc2ccccc21.[Cl-]
InChIInChI=1S/C12H13NOS.ClH/c1-3-13-10-6-4-5-7-11(10)15-12(13)8-9(2)14;/h4-8H,3H2,1-2H3;1H
InChIKeyQAVZCDSARHLMCC-UHFFFAOYSA-N
XLogP0.13
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride?
The IUPAC name of (E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride (CID 23192492) is (E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride.
What is the SMILES notation for (E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride?
The canonical SMILES for (E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride is CC[n+]1c(/C=C(\C)O)sc2ccccc21.[Cl-].
What is the InChIKey of (E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride?
The InChIKey is QAVZCDSARHLMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS.ClH/c1-3-13-10-6-4-5-7-11(10)15-12(13)8-9(2)14;/h4-8H,3H2,1-2H3;1H.
What are the key properties of (E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride?
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride has a molecular weight of 255.77 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride is sourced from PubChem (CID 23192492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).