3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine

C56H32N8O2S3 — CID 141390094

IUPAC3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine
SMILESC1=CC(c2c(-c3cccc4[nH]nnc34)c(-c3cc4ccccc4s3)cc3[nH]c4c(-c5nc6ccccc6s5)nc(-c5nc6ccccc6o5)c(C5=Cc6ccccc6ON5)c4c23)Sc2ccccc21
InChIInChI=1S/C56H32N8O2S3/c1-6-19-39-30(13-1)26-38(63-66-39)48-50-47-37(57-52(50)54(56-59-35-17-5-10-23-43(35)69-56)60-53(48)55-58-34-16-4-7-20-40(34)65-55)28-33(45-27-31-14-3-9-22-42(31)68-45)46(32-15-11-18-36-51(32)62-64-61-36)49(47)44-25-24-29-12-2-8-21-41(29)67-44/h1-28,44,57,63H,(H,61,62,64)
InChIKeyAIDZRPWYQVRJLM-UHFFFAOYSA-N
MW945.13 g/mol
LogP14.88
Rot. Bonds6

About 3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine

3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine (PubChem CID 141390094) has the molecular formula C56H32N8O2S3 and a molecular weight of 945.13 g/mol. Its IUPAC name is 3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine.

Molecular Properties

Compound Name3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine
PubChem CID141390094
Molecular FormulaC56H32N8O2S3
Molecular Weight945.13 g/mol
Exact Mass944.18
IUPAC Name3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine
SMILESC1=CC(c2c(-c3cccc4[nH]nnc34)c(-c3cc4ccccc4s3)cc3[nH]c4c(-c5nc6ccccc6s5)nc(-c5nc6ccccc6o5)c(C5=Cc6ccccc6ON5)c4c23)Sc2ccccc21
InChIInChI=1S/C56H32N8O2S3/c1-6-19-39-30(13-1)26-38(63-66-39)48-50-47-37(57-52(50)54(56-59-35-17-5-10-23-43(35)69-56)60-53(48)55-58-34-16-4-7-20-40(34)65-55)28-33(45-27-31-14-3-9-22-42(31)68-45)46(32-15-11-18-36-51(32)62-64-61-36)49(47)44-25-24-29-12-2-8-21-41(29)67-44/h1-28,44,57,63H,(H,61,62,64)
InChIKeyAIDZRPWYQVRJLM-UHFFFAOYSA-N
XLogP14.88
TPSA130.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.13
LogP ≤ 514.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine with MolForge

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Related Compounds

2-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-[2-[3-(9H-carbazol-1-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 89561360
7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole
CID 137161836
2-[4-(1,3-benzothiazol-2-yl)-2-(2,3-dihydroindol-1-yl)-1-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-1H-inden-5-yl]-1,3-benzoxazole
CID 140995166
2-[6-(1-benzothiophen-2-yl)-7-dibenzothiophen-1-yl-5-(furan-2-yl)-8-(1H-indol-2-yl)-3,4-diphenyl-9H-carbazol-2-yl]-1,3-benzoxazole
CID 140998492
4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole
CID 141050981
2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-1H-indol-4-yl]-1,3-benzothiazole
CID 141056951
2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole
CID 141064162
2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole
CID 141072641
2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole
CID 141075062
2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole
CID 141078922
2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole
CID 141091614
4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole
CID 141107369

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine?
The IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine (CID 141390094) is 3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine.
What is the SMILES notation for 3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine?
The canonical SMILES for 3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine is C1=CC(c2c(-c3cccc4[nH]nnc34)c(-c3cc4ccccc4s3)cc3[nH]c4c(-c5nc6ccccc6s5)nc(-c5nc6ccccc6o5)c(C5=Cc6ccccc6ON5)c4c23)Sc2ccccc21.
What is the InChIKey of 3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine?
The InChIKey is AIDZRPWYQVRJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N8O2S3/c1-6-19-39-30(13-1)26-38(63-66-39)48-50-47-37(57-52(50)54(56-59-35-17-5-10-23-43(35)69-56)60-53(48)55-58-34-16-4-7-20-40(34)65-55)28-33(45-27-31-14-3-9-22-42(31)68-45)46(32-15-11-18-36-51(32)62-64-61-36)49(47)44-25-24-29-12-2-8-21-41(29)67-44/h1-28,44,57,63H,(H,61,62,64).
What are the key properties of 3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine?
3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine has a molecular weight of 945.13 g/mol, XLogP of 14.88, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine is sourced from PubChem (CID 141390094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).