15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C26H15N3OS — CID 122469152

IUPAC15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
SMILESc1ccc2c(c1)Oc1cccc3nc(-c4ccc(-c5nc6ccccc6s5)cc4)n-2c13
InChIInChI=1S/C26H15N3OS/c1-4-11-23-18(6-1)28-26(31-23)17-14-12-16(13-15-17)25-27-19-7-5-10-22-24(19)29(25)20-8-2-3-9-21(20)30-22/h1-15H
InChIKeyNOQKAQWVMXPLOP-UHFFFAOYSA-N
MW417.49 g/mol
LogP7.07
Rot. Bonds2

About 15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122469152) has the molecular formula C26H15N3OS and a molecular weight of 417.49 g/mol. Its IUPAC name is 15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

Compound Name15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
PubChem CID122469152
Molecular FormulaC26H15N3OS
Molecular Weight417.49 g/mol
Exact Mass417.09
IUPAC Name15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
SMILESc1ccc2c(c1)Oc1cccc3nc(-c4ccc(-c5nc6ccccc6s5)cc4)n-2c13
InChIInChI=1S/C26H15N3OS/c1-4-11-23-18(6-1)28-26(31-23)17-14-12-16(13-15-17)25-27-19-7-5-10-22-24(19)29(25)20-8-2-3-9-21(20)30-22/h1-15H
InChIKeyNOQKAQWVMXPLOP-UHFFFAOYSA-N
XLogP7.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene with MolForge

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Related Compounds

5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469257
15-phenyl-5-[(E)-2-phenylethenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469318
15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 122469108
15-(3-carbazol-9-ylphenyl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 122469089
5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 157115316
10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129148131
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
5-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469279
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469243
10-[4-(1,3-benzothiazol-2-yl)phenyl]phenoxazine;10-[4-(1,3-benzoxazol-2-yl)phenyl]phenoxazine;2-(4-carbazol-9-ylphenyl)-1,3-benzoxazole
CID 159198907
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533

Frequently Asked Questions

What is the IUPAC name of 15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
The IUPAC name of 15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122469152) is 15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.
What is the SMILES notation for 15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
The canonical SMILES for 15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is c1ccc2c(c1)Oc1cccc3nc(-c4ccc(-c5nc6ccccc6s5)cc4)n-2c13.
What is the InChIKey of 15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
The InChIKey is NOQKAQWVMXPLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3OS/c1-4-11-23-18(6-1)28-26(31-23)17-14-12-16(13-15-17)25-27-19-7-5-10-22-24(19)29(25)20-8-2-3-9-21(20)30-22/h1-15H.
What are the key properties of 15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 417.49 g/mol, XLogP of 7.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(1,3-benzothiazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122469152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).