2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole

C16H17N3S — CID 52873594

IUPAC2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole
SMILESCCn1nc(C)c(/C=C/c2nc3ccccc3s2)c1C
InChIInChI=1S/C16H17N3S/c1-4-19-12(3)13(11(2)18-19)9-10-16-17-14-7-5-6-8-15(14)20-16/h5-10H,4H2,1-3H3/b10-9+
InChIKeyINVDNHLLEHQVFV-MDZDMXLPSA-N
MW283.40 g/mol
LogP4.30
Rot. Bonds3

About 2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole (PubChem CID 52873594) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole
PubChem CID52873594
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole
SMILESCCn1nc(C)c(/C=C/c2nc3ccccc3s2)c1C
InChIInChI=1S/C16H17N3S/c1-4-19-12(3)13(11(2)18-19)9-10-16-17-14-7-5-6-8-15(14)20-16/h5-10H,4H2,1-3H3/b10-9+
InChIKeyINVDNHLLEHQVFV-MDZDMXLPSA-N
XLogP4.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole
CID 18224629
2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole
CID 72648028
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
N-[2-(1,3-benzothiazol-2-yl)ethenyl]-2-methylaniline
CID 158212978
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
(1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol
CID 143177403
2-[(E)-2-(1-ethylindazol-3-yl)ethenyl]-[1,3]thiazolo[4,5-c]pyridine
CID 166224831
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
2-[2-(3-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 75890376
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol
CID 17422398

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole (CID 52873594) is 2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole is CCn1nc(C)c(/C=C/c2nc3ccccc3s2)c1C.
What is the InChIKey of 2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is INVDNHLLEHQVFV-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H17N3S/c1-4-19-12(3)13(11(2)18-19)9-10-16-17-14-7-5-6-8-15(14)20-16/h5-10H,4H2,1-3H3/b10-9+.
What are the key properties of 2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 283.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 52873594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).