2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole

C21H13N3S2 — CID 4094223

IUPAC2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole
SMILESC(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1ccncc1
InChIInChI=1S/C21H13N3S2/c1-3-7-18-16(5-1)23-20(25-18)15(13-14-9-11-22-12-10-14)21-24-17-6-2-4-8-19(17)26-21/h1-13H
InChIKeyOLVWRFNZQOOYPI-UHFFFAOYSA-N
MW371.49 g/mol
LogP5.89
Rot. Bonds3

About 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole

2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole (PubChem CID 4094223) has the molecular formula C21H13N3S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole
PubChem CID4094223
Molecular FormulaC21H13N3S2
Molecular Weight371.49 g/mol
Exact Mass371.06
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole
SMILESC(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1ccncc1
InChIInChI=1S/C21H13N3S2/c1-3-7-18-16(5-1)23-20(25-18)15(13-14-9-11-22-12-10-14)21-24-17-6-2-4-8-19(17)26-21/h1-13H
InChIKeyOLVWRFNZQOOYPI-UHFFFAOYSA-N
XLogP5.89
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole (CID 4094223) is 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole is C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1ccncc1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole?
The InChIKey is OLVWRFNZQOOYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3S2/c1-3-7-18-16(5-1)23-20(25-18)15(13-14-9-11-22-12-10-14)21-24-17-6-2-4-8-19(17)26-21/h1-13H.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole?
2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole has a molecular weight of 371.49 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-4-ylethenyl]-1,3-benzothiazole is sourced from PubChem (CID 4094223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).