2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole

C45H26N2S3 — CID 164783475

IUPAC2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole
SMILESc1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4nc5ccccc5s4)cc(-c4nc5ccccc5s4)c3)cc21
InChIInChI=1S/C45H26N2S3/c1-2-12-33-31(11-1)32-22-21-27(26-36(32)45(33)34-13-3-7-17-39(34)48-40-18-8-4-14-35(40)45)28-23-29(43-46-37-15-5-9-19-41(37)49-43)25-30(24-28)44-47-38-16-6-10-20-42(38)50-44/h1-26H
InChIKeyNTGCWCISGNKSOX-UHFFFAOYSA-N
MW690.92 g/mol
LogP12.73
Rot. Bonds3

About 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole

2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole (PubChem CID 164783475) has the molecular formula C45H26N2S3 and a molecular weight of 690.92 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole
PubChem CID164783475
Molecular FormulaC45H26N2S3
Molecular Weight690.92 g/mol
Exact Mass690.13
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole
SMILESc1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4nc5ccccc5s4)cc(-c4nc5ccccc5s4)c3)cc21
InChIInChI=1S/C45H26N2S3/c1-2-12-33-31(11-1)32-22-21-27(26-36(32)45(33)34-13-3-7-17-39(34)48-40-18-8-4-14-35(40)45)28-23-29(43-46-37-15-5-9-19-41(37)49-43)25-30(24-28)44-47-38-16-6-10-20-42(38)50-44/h1-26H
InChIKeyNTGCWCISGNKSOX-UHFFFAOYSA-N
XLogP12.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole (CID 164783475) is 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole is c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4nc5ccccc5s4)cc(-c4nc5ccccc5s4)c3)cc21.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole?
The InChIKey is NTGCWCISGNKSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2S3/c1-2-12-33-31(11-1)32-22-21-27(26-36(32)45(33)34-13-3-7-17-39(34)48-40-18-8-4-14-35(40)45)28-23-29(43-46-37-15-5-9-19-41(37)49-43)25-30(24-28)44-47-38-16-6-10-20-42(38)50-44/h1-26H.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole?
2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole has a molecular weight of 690.92 g/mol, XLogP of 12.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 164783475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).