2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium

C12H13ClNS+ — CID 57015711

IUPAC2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C(/C)Cl)sc2ccccc21
InChIInChI=1S/C12H13ClNS/c1-3-14-10-6-4-5-7-11(10)15-12(14)8-9(2)13/h4-8H,3H2,1-2H3/q+1/b9-8-
InChIKeyMKOKIRJWFHJOQI-HJWRWDBZSA-N
MW238.76 g/mol
LogP3.81
Rot. Bonds2

About 2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium

2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium (PubChem CID 57015711) has the molecular formula C12H13ClNS+ and a molecular weight of 238.76 g/mol. Its IUPAC name is 2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
PubChem CID57015711
Molecular FormulaC12H13ClNS+
Molecular Weight238.76 g/mol
Exact Mass238.05
IUPAC Name2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C(/C)Cl)sc2ccccc21
InChIInChI=1S/C12H13ClNS/c1-3-14-10-6-4-5-7-11(10)15-12(14)8-9(2)13/h4-8H,3H2,1-2H3/q+1/b9-8-
InChIKeyMKOKIRJWFHJOQI-HJWRWDBZSA-N
XLogP3.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate
CID 138111881
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
3-ethyl-1,3-benzothiazol-3-ium-2-thiol
CID 20589270
2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate
CID 90477003
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
CID 118556169
3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 2854883
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172
2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
CID 140595496

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium (CID 57015711) is 2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium is CC[n+]1c(/C=C(/C)Cl)sc2ccccc21.
What is the InChIKey of 2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium?
The InChIKey is MKOKIRJWFHJOQI-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H13ClNS/c1-3-14-10-6-4-5-7-11(10)15-12(14)8-9(2)13/h4-8H,3H2,1-2H3/q+1/b9-8-.
What are the key properties of 2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium?
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium has a molecular weight of 238.76 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 57015711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).