2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole

C16H15NS2 — CID 72648028

IUPAC2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole
SMILESCc1sc(C=Cc2nc3ccccc3s2)c(C)c1C
InChIInChI=1S/C16H15NS2/c1-10-11(2)14(18-12(10)3)8-9-16-17-13-6-4-5-7-15(13)19-16/h4-9H,1-3H3
InChIKeyIIXTZCDWMPKOES-UHFFFAOYSA-N
MW285.44 g/mol
LogP5.45
Rot. Bonds2

About 2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole

2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole (PubChem CID 72648028) has the molecular formula C16H15NS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole
PubChem CID72648028
Molecular FormulaC16H15NS2
Molecular Weight285.44 g/mol
Exact Mass285.06
IUPAC Name2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole
SMILESCc1sc(C=Cc2nc3ccccc3s2)c(C)c1C
InChIInChI=1S/C16H15NS2/c1-10-11(2)14(18-12(10)3)8-9-16-17-13-6-4-5-7-15(13)19-16/h4-9H,1-3H3
InChIKeyIIXTZCDWMPKOES-UHFFFAOYSA-N
XLogP5.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole
CID 11790904
N-[2-(1,3-benzothiazol-2-yl)ethenyl]-2-methylaniline
CID 158212978
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N,2-trimethylaniline
CID 53315247
5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole
CID 170682224
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole
CID 52873594
2-[2-(3-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 75890376

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole (CID 72648028) is 2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole is Cc1sc(C=Cc2nc3ccccc3s2)c(C)c1C.
What is the InChIKey of 2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is IIXTZCDWMPKOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS2/c1-10-11(2)14(18-12(10)3)8-9-16-17-13-6-4-5-7-15(13)19-16/h4-9H,1-3H3.
What are the key properties of 2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole?
2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 285.44 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 72648028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).