2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole

C17H11N3S2 — CID 166231756

IUPAC2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1cnc(-c2ccncc2)s1
InChIInChI=1S/C17H11N3S2/c1-2-4-15-14(3-1)20-16(22-15)6-5-13-11-19-17(21-13)12-7-9-18-10-8-12/h1-11H/b6-5+
InChIKeyAQCCWRGSLLRHTG-AATRIKPKSA-N
MW321.43 g/mol
LogP4.99
Rot. Bonds3

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

2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole (PubChem CID 166231756) has the molecular formula C17H11N3S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole
PubChem CID166231756
Molecular FormulaC17H11N3S2
Molecular Weight321.43 g/mol
Exact Mass321.04
IUPAC Name2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1cnc(-c2ccncc2)s1
InChIInChI=1S/C17H11N3S2/c1-2-4-15-14(3-1)20-16(22-15)6-5-13-11-19-17(21-13)12-7-9-18-10-8-12/h1-11H/b6-5+
InChIKeyAQCCWRGSLLRHTG-AATRIKPKSA-N
XLogP4.99
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole
CID 155776746
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole
CID 72648028
2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole
CID 11790904
2-(2-piperidin-1-ylethenyl)-1,3-benzothiazole
CID 154110849
2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-1,3-benzothiazole
CID 127266508
(NZ)-N-(1,3-benzothiazol-2-ylmethylidene)hydroxylamine
CID 135703658

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole (CID 166231756) is 2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole is C(=C/c1nc2ccccc2s1)\c1cnc(-c2ccncc2)s1.
What is the InChIKey of 2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is AQCCWRGSLLRHTG-AATRIKPKSA-N. The full InChI is InChI=1S/C17H11N3S2/c1-2-4-15-14(3-1)20-16(22-15)6-5-13-11-19-17(21-13)12-7-9-18-10-8-12/h1-11H/b6-5+.
What are the key properties of 2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 321.43 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 166231756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).