10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine

C44H26N4O2S2 — CID 118532498

IUPAC10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2nc3cc4sc(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)nc4cc3s2)cc1
InChIInChI=1S/C44H26N4O2S2/c1-5-13-37-33(9-1)47(34-10-2-6-14-38(34)49-37)29-21-17-27(18-22-29)43-45-31-25-42-32(26-41(31)51-43)46-44(52-42)28-19-23-30(24-20-28)48-35-11-3-7-15-39(35)50-40-16-8-4-12-36(40)48/h1-26H
InChIKeySBEGGSBSKHWMMH-UHFFFAOYSA-N
MW706.85 g/mol
LogP13.39
Rot. Bonds4

About 10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine

10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine (PubChem CID 118532498) has the molecular formula C44H26N4O2S2 and a molecular weight of 706.85 g/mol. Its IUPAC name is 10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine
PubChem CID118532498
Molecular FormulaC44H26N4O2S2
Molecular Weight706.85 g/mol
Exact Mass706.15
IUPAC Name10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2nc3cc4sc(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)nc4cc3s2)cc1
InChIInChI=1S/C44H26N4O2S2/c1-5-13-37-33(9-1)47(34-10-2-6-14-38(34)49-37)29-21-17-27(18-22-29)43-45-31-25-42-32(26-41(31)51-43)46-44(52-42)28-19-23-30(24-20-28)48-35-11-3-7-15-39(35)50-40-16-8-4-12-36(40)48/h1-26H
InChIKeySBEGGSBSKHWMMH-UHFFFAOYSA-N
XLogP13.39
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine?
The IUPAC name of 10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine (CID 118532498) is 10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2nc3cc4sc(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)nc4cc3s2)cc1.
What is the InChIKey of 10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine?
The InChIKey is SBEGGSBSKHWMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O2S2/c1-5-13-37-33(9-1)47(34-10-2-6-14-38(34)49-37)29-21-17-27(18-22-29)43-45-31-25-42-32(26-41(31)51-43)46-44(52-42)28-19-23-30(24-20-28)48-35-11-3-7-15-39(35)50-40-16-8-4-12-36(40)48/h1-26H.
What are the key properties of 10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine?
10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine has a molecular weight of 706.85 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[2-(4-phenoxazin-10-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]phenoxazine is sourced from PubChem (CID 118532498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).