2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide

C16H15NOS — CID 132532710

IUPAC2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide
SMILESO=S1c2ccccc2CN1C/C=C/c1ccccc1
InChIInChI=1S/C16H15NOS/c18-19-16-11-5-4-10-15(16)13-17(19)12-6-9-14-7-2-1-3-8-14/h1-11H,12-13H2/b9-6+
InChIKeyNSDNQQQVACFIHZ-RMKNXTFCSA-N
MW269.37 g/mol
LogP3.24
Rot. Bonds3

About 2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide

2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide (PubChem CID 132532710) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide.

Molecular Properties

Compound Name2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide
PubChem CID132532710
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide
SMILESO=S1c2ccccc2CN1C/C=C/c1ccccc1
InChIInChI=1S/C16H15NOS/c18-19-16-11-5-4-10-15(16)13-17(19)12-6-9-14-7-2-1-3-8-14/h1-11H,12-13H2/b9-6+
InChIKeyNSDNQQQVACFIHZ-RMKNXTFCSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-phenylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
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CID 23940986
(1S,5R)-8-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octan-3-one
CID 164887957
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
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CID 91021368
2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
CID 23172742
1-[(E)-3-phenylprop-2-enyl]pyridin-4-one
CID 116622263
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CID 2838259
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
3-[(E)-3-(1,3-dihydroisoindol-2-yl)prop-1-enyl]phenol
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CID 6445350

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide?
The IUPAC name of 2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide (CID 132532710) is 2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide.
What is the SMILES notation for 2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide?
The canonical SMILES for 2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide is O=S1c2ccccc2CN1C/C=C/c1ccccc1.
What is the InChIKey of 2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide?
The InChIKey is NSDNQQQVACFIHZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H15NOS/c18-19-16-11-5-4-10-15(16)13-17(19)12-6-9-14-7-2-1-3-8-14/h1-11H,12-13H2/b9-6+.
What are the key properties of 2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide?
2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide has a molecular weight of 269.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-phenylprop-2-enyl]-3H-1,2-benzothiazole 1-oxide is sourced from PubChem (CID 132532710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).