2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole

C35H22N2OS2 — CID 157160544

IUPAC2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole
SMILESc1ccc(C2(c3cccc(Oc4cc(-c5nc6ccccc6s5)cs4)c3)c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C35H22N2OS2/c1-3-14-28-26(12-1)27-13-2-4-15-29(27)35(28,32-18-7-8-19-36-32)24-10-9-11-25(21-24)38-33-20-23(22-39-33)34-37-30-16-5-6-17-31(30)40-34/h1-22H
InChIKeySABCQLIOCBSTNC-UHFFFAOYSA-N
MW550.71 g/mol
LogP9.58
Rot. Bonds5

About 2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole

2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole (PubChem CID 157160544) has the molecular formula C35H22N2OS2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole
PubChem CID157160544
Molecular FormulaC35H22N2OS2
Molecular Weight550.71 g/mol
Exact Mass550.12
IUPAC Name2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole
SMILESc1ccc(C2(c3cccc(Oc4cc(-c5nc6ccccc6s5)cs4)c3)c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C35H22N2OS2/c1-3-14-28-26(12-1)27-13-2-4-15-29(27)35(28,32-18-7-8-19-36-32)24-10-9-11-25(21-24)38-33-20-23(22-39-33)34-37-30-16-5-6-17-31(30)40-34/h1-22H
InChIKeySABCQLIOCBSTNC-UHFFFAOYSA-N
XLogP9.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((3-(2-Phenylbicyclo[2.2.1]heptan-2-yl)-4-(pyridin-2-ylmethoxy)phenoxy)methyl)benzo[d]thiazole
CID 44447718
2-[[4-[[3-(2-Methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole
CID 86766333
4-[3-Tert-butyl-5-[3-tert-butyl-5-[2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]phenyl]-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine
CID 169277741
2-[4-(10-Naphthalen-2-ylbenzo[g]isoquinolin-5-yl)oxyphenyl]-1,3-benzothiazole
CID 57912665
2-[4-(10-Phenylbenzo[g]isoquinolin-5-yl)oxyphenyl]-1,3-benzothiazole
CID 57912805
2-[4-(10-Phenanthren-9-ylbenzo[g]isoquinolin-5-yl)oxyphenyl]-1,3-benzothiazole
CID 57912819
2-[4-(10-Naphthalen-1-ylbenzo[g]isoquinolin-5-yl)oxyphenyl]-1,3-benzothiazole
CID 57912891
2-[2'-(1,3-Benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,3-benzothiazole
CID 59096343
Bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol
CID 66616401
2-[4-[10-(3,4-Dihydronaphthalen-2-yl)benzo[g]isoquinolin-5-yl]oxyphenyl]-1,3-benzothiazole
CID 70965383
6-[3-[9-(3-Phenylphenyl)carbazol-3-yl]oxycarbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 89850200
8-[8-([1]Benzothiolo[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]oxy-[1]benzothiolo[3,2-b]pyridine
CID 90250479

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole (CID 157160544) is 2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole is c1ccc(C2(c3cccc(Oc4cc(-c5nc6ccccc6s5)cs4)c3)c3ccccc3-c3ccccc32)nc1.
What is the InChIKey of 2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole?
The InChIKey is SABCQLIOCBSTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2OS2/c1-3-14-28-26(12-1)27-13-2-4-15-29(27)35(28,32-18-7-8-19-36-32)24-10-9-11-25(21-24)38-33-20-23(22-39-33)34-37-30-16-5-6-17-31(30)40-34/h1-22H.
What are the key properties of 2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole?
2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole has a molecular weight of 550.71 g/mol, XLogP of 9.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 157160544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).