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

C21H13N3S2 — CID 4081224

IUPAC2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-3-ylethenyl]-1,3-benzothiazole
SMILESC(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1cccnc1
InChIInChI=1S/C21H13N3S2/c1-3-9-18-16(7-1)23-20(25-18)15(12-14-6-5-11-22-13-14)21-24-17-8-2-4-10-19(17)26-21/h1-13H
InChIKeyVOQZMRPTRCTZDA-UHFFFAOYSA-N
MW371.49 g/mol
LogP5.89
Rot. Bonds3

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

2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-3-ylethenyl]-1,3-benzothiazole (PubChem CID 4081224) 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-3-ylethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-3-ylethenyl]-1,3-benzothiazole
PubChem CID4081224
Molecular FormulaC21H13N3S2
Molecular Weight371.49 g/mol
Exact Mass371.06
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-3-ylethenyl]-1,3-benzothiazole
SMILESC(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1cccnc1
InChIInChI=1S/C21H13N3S2/c1-3-9-18-16(7-1)23-20(25-18)15(12-14-6-5-11-22-13-14)21-24-17-8-2-4-10-19(17)26-21/h1-13H
InChIKeyVOQZMRPTRCTZDA-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-3-ylethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-3-ylethenyl]-1,3-benzothiazole (CID 4081224) is 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-3-ylethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-3-ylethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-3-ylethenyl]-1,3-benzothiazole is C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1cccnc1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-3-ylethenyl]-1,3-benzothiazole?
The InChIKey is VOQZMRPTRCTZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3S2/c1-3-9-18-16(7-1)23-20(25-18)15(12-14-6-5-11-22-13-14)21-24-17-8-2-4-10-19(17)26-21/h1-13H.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-3-ylethenyl]-1,3-benzothiazole?
2-[1-(1,3-benzothiazol-2-yl)-2-pyridin-3-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-3-ylethenyl]-1,3-benzothiazole is sourced from PubChem (CID 4081224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).