2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole

C36H23N3S2 — CID 3253281

IUPAC2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole
SMILESC(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C36H23N3S2/c1-3-13-24(14-4-1)34-27(26-17-7-10-20-31(26)39(34)25-15-5-2-6-16-25)23-28(35-37-29-18-8-11-21-32(29)40-35)36-38-30-19-9-12-22-33(30)41-36/h1-23H
InChIKeyBDHKNXAXLXNWPF-UHFFFAOYSA-N
MW561.74 g/mol
LogP10.11
Rot. Bonds5

About 2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole

2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole (PubChem CID 3253281) has the molecular formula C36H23N3S2 and a molecular weight of 561.74 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole
PubChem CID3253281
Molecular FormulaC36H23N3S2
Molecular Weight561.74 g/mol
Exact Mass561.13
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole
SMILESC(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C36H23N3S2/c1-3-13-24(14-4-1)34-27(26-17-7-10-20-31(26)39(34)25-15-5-2-6-16-25)23-28(35-37-29-18-8-11-21-32(29)40-35)36-38-30-19-9-12-22-33(30)41-36/h1-23H
InChIKeyBDHKNXAXLXNWPF-UHFFFAOYSA-N
XLogP10.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 510.11
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-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole (CID 3253281) is 2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole is C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is BDHKNXAXLXNWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3S2/c1-3-13-24(14-4-1)34-27(26-17-7-10-20-31(26)39(34)25-15-5-2-6-16-25)23-28(35-37-29-18-8-11-21-32(29)40-35)36-38-30-19-9-12-22-33(30)41-36/h1-23H.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole?
2-[1-(1,3-benzothiazol-2-yl)-2-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 561.74 g/mol, XLogP of 10.11, 5 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-(1,2-diphenylindol-3-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 3253281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).