2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole

C45H26N8O3S2 — CID 141445846

IUPAC2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3ncccn3)c(-n3ccc4ccccc43)c(-c3cc4ccccc4o3)c3c2S(c2ccon2)(c2nccs2)C(c2nc4ccccc4o2)=N3)nc1
InChIInChI=1S/C45H26N8O3S2/c1-4-14-31-27(10-1)17-23-53(31)40-37(34-26-28-11-2-5-15-32(28)55-34)39-41(36(30-13-7-8-19-46-30)38(40)42-47-20-9-21-48-42)58(35-18-24-54-52-35,45-49-22-25-57-45)44(51-39)43-50-29-12-3-6-16-33(29)56-43/h1-26H
InChIKeyJYQNEFLEBKNZNX-UHFFFAOYSA-N
MW790.89 g/mol
LogP11.52
Rot. Bonds7

About 2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole

2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole (PubChem CID 141445846) has the molecular formula C45H26N8O3S2 and a molecular weight of 790.89 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
PubChem CID141445846
Molecular FormulaC45H26N8O3S2
Molecular Weight790.89 g/mol
Exact Mass790.16
IUPAC Name2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3ncccn3)c(-n3ccc4ccccc43)c(-c3cc4ccccc4o3)c3c2S(c2ccon2)(c2nccs2)C(c2nc4ccccc4o2)=N3)nc1
InChIInChI=1S/C45H26N8O3S2/c1-4-14-31-27(10-1)17-23-53(31)40-37(34-26-28-11-2-5-15-32(28)55-34)39-41(36(30-13-7-8-19-46-30)38(40)42-47-20-9-21-48-42)58(35-18-24-54-52-35,45-49-22-25-57-45)44(51-39)43-50-29-12-3-6-16-33(29)56-43/h1-26H
InChIKeyJYQNEFLEBKNZNX-UHFFFAOYSA-N
XLogP11.52
TPSA134.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.89
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole with MolForge

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Related Compounds

4-([1]Benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole
CID 130369698
2-([1]Benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 137421720
2-[8-(1,3-Benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole
CID 141045094
2-[7-(2,3-Dihydroindol-1-yl)-6-(1,2-oxazol-3-yl)-3-pyrazin-2-yl-2-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)quinolin-5-yl]-1,3-oxazole
CID 141071927
2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-imidazol-2-yl)-5-(1,8-naphthyridin-2-yl)-1-(1,2-oxazol-3-yl)-6-quinoxalin-2-yl-3H-indol-7-yl]-1,3-oxazole
CID 141422699
4-Benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-2-yl)-7-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine;4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-benzo[b]carbazol-5-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157126551
7-(1,3-Benzothiazol-2-yl)-[1]benzofuro[2,3-b]carbazole;7-(1,3-benzothiazol-6-yl)-[1]benzofuro[2,3-b]carbazole;7-(1,3-benzoxazol-2-yl)-[1]benzofuro[2,3-b]carbazole;7-(1,3-benzoxazol-5-yl)-[1]benzofuro[2,3-b]carbazole;bis(7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole);7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole;7-(1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 157323095
2-[3-[2-(9-Phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;2-[2-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 157357306
20-(8-Carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[3-naphthalen-1-yl-5-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
CID 157401157
1,2-Dimethyl-5-propan-2-ylbenzimidazole;ethane;1-methyl-5-propan-2-ylbenzimidazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;1-methyl-6-propan-2-ylindole;2-methyl-6-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;7-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-yl-1,5-naphthyridine;3-propan-2-yl-1,6-naphthyridine;6-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine;3-propan-2-ylquinoline;7-propan-2-ylquinoline;6-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine
CID 157429059
10-(2,6-Diphenylpyrimidin-4-yl)-20-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;9-(3-naphthalen-2-ylphenyl)-20-oxa-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;3-(4-phenanthren-9-ylphenyl)-20-thia-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 157465933
24-[4-(3-Phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;24-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 157634332

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole (CID 141445846) is 2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole is c1ccc(-c2c(-c3ncccn3)c(-n3ccc4ccccc43)c(-c3cc4ccccc4o3)c3c2S(c2ccon2)(c2nccs2)C(c2nc4ccccc4o2)=N3)nc1.
What is the InChIKey of 2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The InChIKey is JYQNEFLEBKNZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N8O3S2/c1-4-14-31-27(10-1)17-23-53(31)40-37(34-26-28-11-2-5-15-32(28)55-34)39-41(36(30-13-7-8-19-46-30)38(40)42-47-20-9-21-48-42)58(35-18-24-54-52-35,45-49-22-25-57-45)44(51-39)43-50-29-12-3-6-16-33(29)56-43/h1-26H.
What are the key properties of 2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole has a molecular weight of 790.89 g/mol, XLogP of 11.52, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-yl)-5-indol-1-yl-1-(1,2-oxazol-3-yl)-7-pyridin-2-yl-6-pyrimidin-2-yl-1-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141445846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).