2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole

C49H28N2S3 — CID 164783916

IUPAC2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole
SMILESc1ccc2c(c1)Sc1ccccc1C21c2cc(-c3cc(-c4nc5ccccc5s4)cc(-c4nc5ccccc5s4)c3)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C49H28N2S3/c1-2-12-30-27-40-36(26-29(30)11-1)35-22-21-31(28-39(35)49(40)37-13-3-7-17-43(37)52-44-18-8-4-14-38(44)49)32-23-33(47-50-41-15-5-9-19-45(41)53-47)25-34(24-32)48-51-42-16-6-10-20-46(42)54-48/h1-28H
InChIKeyYEBPWLKHEQQDPD-UHFFFAOYSA-N
MW740.98 g/mol
LogP13.89
Rot. Bonds3

About 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole

2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole (PubChem CID 164783916) has the molecular formula C49H28N2S3 and a molecular weight of 740.98 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole
PubChem CID164783916
Molecular FormulaC49H28N2S3
Molecular Weight740.98 g/mol
Exact Mass740.14
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole
SMILESc1ccc2c(c1)Sc1ccccc1C21c2cc(-c3cc(-c4nc5ccccc5s4)cc(-c4nc5ccccc5s4)c3)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C49H28N2S3/c1-2-12-30-27-40-36(26-29(30)11-1)35-22-21-31(28-39(35)49(40)37-13-3-7-17-43(37)52-44-18-8-4-14-38(44)49)32-23-33(47-50-41-15-5-9-19-45(41)53-47)25-34(24-32)48-51-42-16-6-10-20-46(42)54-48/h1-28H
InChIKeyYEBPWLKHEQQDPD-UHFFFAOYSA-N
XLogP13.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 122498145
CID 122498145
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164783470
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164803725
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783951
12-(3-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030715
4-(2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031425
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740346
6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole
CID 165061992
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164986680
2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole
CID 164783626

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole (CID 164783916) is 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole is c1ccc2c(c1)Sc1ccccc1C21c2cc(-c3cc(-c4nc5ccccc5s4)cc(-c4nc5ccccc5s4)c3)ccc2-c2cc3ccccc3cc21.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole?
The InChIKey is YEBPWLKHEQQDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2S3/c1-2-12-30-27-40-36(26-29(30)11-1)35-22-21-31(28-39(35)49(40)37-13-3-7-17-43(37)52-44-18-8-4-14-38(44)49)32-23-33(47-50-41-15-5-9-19-45(41)53-47)25-34(24-32)48-51-42-16-6-10-20-46(42)54-48/h1-28H.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole?
2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole has a molecular weight of 740.98 g/mol, XLogP of 13.89, 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[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 164783916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).