2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole

C35H25N3S — CID 122493002

IUPAC2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole
SMILESCCc1nc2cccc3c2n1-c1cc(-c2ccc(-c4nc5ccccc5s4)cc2)ccc1C3c1ccccc1
InChIInChI=1S/C35H25N3S/c1-2-32-36-29-13-8-11-27-33(23-9-4-3-5-10-23)26-20-19-25(21-30(26)38(32)34(27)29)22-15-17-24(18-16-22)35-37-28-12-6-7-14-31(28)39-35/h3-21,33H,2H2,1H3
InChIKeyGIDJCWPQYWMDLH-UHFFFAOYSA-N
MW519.67 g/mol
LogP9.03
Rot. Bonds4

About 2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole

2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole (PubChem CID 122493002) has the molecular formula C35H25N3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole
PubChem CID122493002
Molecular FormulaC35H25N3S
Molecular Weight519.67 g/mol
Exact Mass519.18
IUPAC Name2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole
SMILESCCc1nc2cccc3c2n1-c1cc(-c2ccc(-c4nc5ccccc5s4)cc2)ccc1C3c1ccccc1
InChIInChI=1S/C35H25N3S/c1-2-32-36-29-13-8-11-27-33(23-9-4-3-5-10-23)26-20-19-25(21-30(26)38(32)34(27)29)22-15-17-24(18-16-22)35-37-28-12-6-7-14-31(28)39-35/h3-21,33H,2H2,1H3
InChIKeyGIDJCWPQYWMDLH-UHFFFAOYSA-N
XLogP9.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole 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
10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 122487038
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
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
CID 122486294
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
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
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
2-[4-(1-methyl-5-phenylimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 132537112
2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole
CID 14762301

Frequently Asked Questions

What is the IUPAC name of 2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole (CID 122493002) is 2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole is CCc1nc2cccc3c2n1-c1cc(-c2ccc(-c4nc5ccccc5s4)cc2)ccc1C3c1ccccc1.
What is the InChIKey of 2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole?
The InChIKey is GIDJCWPQYWMDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3S/c1-2-32-36-29-13-8-11-27-33(23-9-4-3-5-10-23)26-20-19-25(21-30(26)38(32)34(27)29)22-15-17-24(18-16-22)35-37-28-12-6-7-14-31(28)39-35/h3-21,33H,2H2,1H3.
What are the key properties of 2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole?
2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole has a molecular weight of 519.67 g/mol, XLogP of 9.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(15-ethyl-8-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 122493002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).