10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine

C45H28N4OS2 — CID 126731301

IUPAC10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Cc1ccccc1N2c1ccc(-c2nc3cc4sc(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)nc4cc3s2)cc1
InChIInChI=1S/C45H28N4OS2/c1-3-11-36-30(9-1)25-31-10-2-4-12-37(31)48(36)32-21-17-28(18-22-32)44-46-34-26-43-35(27-42(34)51-44)47-45(52-43)29-19-23-33(24-20-29)49-38-13-5-7-15-40(38)50-41-16-8-6-14-39(41)49/h1-24,26-27H,25H2
InChIKeyMKBDOMGLBOGATP-UHFFFAOYSA-N
MW704.88 g/mol
LogP13.19
Rot. Bonds4

About 10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine

10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine (PubChem CID 126731301) has the molecular formula C45H28N4OS2 and a molecular weight of 704.88 g/mol. Its IUPAC name is 10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine
PubChem CID126731301
Molecular FormulaC45H28N4OS2
Molecular Weight704.88 g/mol
Exact Mass704.17
IUPAC Name10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Cc1ccccc1N2c1ccc(-c2nc3cc4sc(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)nc4cc3s2)cc1
InChIInChI=1S/C45H28N4OS2/c1-3-11-36-30(9-1)25-31-10-2-4-12-37(31)48(36)32-21-17-28(18-22-32)44-46-34-26-43-35(27-42(34)51-44)47-45(52-43)29-19-23-33(24-20-29)49-38-13-5-7-15-40(38)50-41-16-8-6-14-39(41)49/h1-24,26-27H,25H2
InChIKeyMKBDOMGLBOGATP-UHFFFAOYSA-N
XLogP13.19
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine?
The IUPAC name of 10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine (CID 126731301) is 10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine is c1ccc2c(c1)Cc1ccccc1N2c1ccc(-c2nc3cc4sc(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)nc4cc3s2)cc1.
What is the InChIKey of 10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine?
The InChIKey is MKBDOMGLBOGATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4OS2/c1-3-11-36-30(9-1)25-31-10-2-4-12-37(31)48(36)32-21-17-28(18-22-32)44-46-34-26-43-35(27-42(34)51-44)47-45(52-43)29-19-23-33(24-20-29)49-38-13-5-7-15-40(38)50-41-16-8-6-14-39(41)49/h1-24,26-27H,25H2.
What are the key properties of 10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine?
10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine has a molecular weight of 704.88 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[6-[4-(9H-acridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenoxazine is sourced from PubChem (CID 126731301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).