3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium

C16H14NS+ — CID 118204465

IUPAC3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium
SMILESC(=C/c1ccccc1)\C[n+]1csc2ccccc21
InChIInChI=1S/C16H14NS/c1-2-7-14(8-3-1)9-6-12-17-13-18-16-11-5-4-10-15(16)17/h1-11,13H,12H2/q+1/b9-6+
InChIKeyMWHRVYCEZLTLCO-RMKNXTFCSA-N
MW252.36 g/mol
LogP3.90
Rot. Bonds3

About 3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium

3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium (PubChem CID 118204465) has the molecular formula C16H14NS+ and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium
PubChem CID118204465
Molecular FormulaC16H14NS+
Molecular Weight252.36 g/mol
Exact Mass252.08
IUPAC Name3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium
SMILESC(=C/c1ccccc1)\C[n+]1csc2ccccc21
InChIInChI=1S/C16H14NS/c1-2-7-14(8-3-1)9-6-12-17-13-18-16-11-5-4-10-15(16)17/h1-11,13H,12H2/q+1/b9-6+
InChIKeyMWHRVYCEZLTLCO-RMKNXTFCSA-N
XLogP3.90
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.90
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

3-nonyl-1,3-benzothiazol-3-ium
CID 72734630
2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium
CID 101166091
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
hexafluoroantimony(1-);1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-2-carbonitrile
CID 22005428
1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
CID 171336477
3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium
CID 4747164
3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate
CID 173454717
CID 140512150
CID 140512150
benzene;but-1-enylbenzene
CID 157481332
(NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 172959662
[(E)-3-[[(E)-3-phenylprop-2-enyl]diselanyl]prop-1-enyl]benzene
CID 132528237
[(E)-3-chloroprop-1-enyl]benzene;hydron
CID 174539817

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium (CID 118204465) is 3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium is C(=C/c1ccccc1)\C[n+]1csc2ccccc21.
What is the InChIKey of 3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium?
The InChIKey is MWHRVYCEZLTLCO-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H14NS/c1-2-7-14(8-3-1)9-6-12-17-13-18-16-11-5-4-10-15(16)17/h1-11,13H,12H2/q+1/b9-6+.
What are the key properties of 3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium?
3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium has a molecular weight of 252.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 118204465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).