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

C39H22N2OS2 — CID 59096343

IUPAC2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole
SMILESc1ccc2c(c1)Oc1ccc(-c3nc4ccccc4s3)cc1C21c2ccccc2-c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C39H22N2OS2/c1-2-10-27-25(9-1)26-19-17-23(37-40-31-12-4-7-15-35(31)43-37)21-29(26)39(27)28-11-3-6-14-33(28)42-34-20-18-24(22-30(34)39)38-41-32-13-5-8-16-36(32)44-38/h1-22H
InChIKeyYVTHZLZZZIQBJY-UHFFFAOYSA-N
MW598.75 g/mol
LogP10.71
Rot. Bonds2

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

2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole (PubChem CID 59096343) has the molecular formula C39H22N2OS2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole
PubChem CID59096343
Molecular FormulaC39H22N2OS2
Molecular Weight598.75 g/mol
Exact Mass598.12
IUPAC Name2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole
SMILESc1ccc2c(c1)Oc1ccc(-c3nc4ccccc4s3)cc1C21c2ccccc2-c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C39H22N2OS2/c1-2-10-27-25(9-1)26-19-17-23(37-40-31-12-4-7-15-35(31)43-37)21-29(26)39(27)28-11-3-6-14-33(28)42-34-20-18-24(22-30(34)39)38-41-32-13-5-8-16-36(32)44-38/h1-22H
InChIKeyYVTHZLZZZIQBJY-UHFFFAOYSA-N
XLogP10.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole (CID 59096343) is 2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole is c1ccc2c(c1)Oc1ccc(-c3nc4ccccc4s3)cc1C21c2ccccc2-c2ccc(-c3nc4ccccc4s3)cc21.
What is the InChIKey of 2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole?
The InChIKey is YVTHZLZZZIQBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2OS2/c1-2-10-27-25(9-1)26-19-17-23(37-40-31-12-4-7-15-35(31)43-37)21-29(26)39(27)28-11-3-6-14-33(28)42-34-20-18-24(22-30(34)39)38-41-32-13-5-8-16-36(32)44-38/h1-22H.
What are the key properties of 2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole?
2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole has a molecular weight of 598.75 g/mol, XLogP of 10.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2'-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 59096343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).