5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C32H16BrN3O3S — CID 162785290

IUPAC5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESBrc1ccc2c(c1)Sc1c(-c3nc4ccccc4o3)ccc3c1N2c1ccc(-c2nc4ccccc4o2)cc1O3
InChIInChI=1S/C32H16BrN3O3S/c33-18-10-13-23-28(16-18)40-30-19(32-35-21-6-2-4-8-25(21)39-32)11-14-26-29(30)36(23)22-12-9-17(15-27(22)37-26)31-34-20-5-1-3-7-24(20)38-31/h1-16H
InChIKeyXZTTZXCULZMXQQ-UHFFFAOYSA-N
MW602.47 g/mol
LogP10.11
Rot. Bonds2

About 5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 162785290) has the molecular formula C32H16BrN3O3S and a molecular weight of 602.47 g/mol. Its IUPAC name is 5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID162785290
Molecular FormulaC32H16BrN3O3S
Molecular Weight602.47 g/mol
Exact Mass601.01
IUPAC Name5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESBrc1ccc2c(c1)Sc1c(-c3nc4ccccc4o3)ccc3c1N2c1ccc(-c2nc4ccccc4o2)cc1O3
InChIInChI=1S/C32H16BrN3O3S/c33-18-10-13-23-28(16-18)40-30-19(32-35-21-6-2-4-8-25(21)39-32)11-14-26-29(30)36(23)22-12-9-17(15-27(22)37-26)31-34-20-5-1-3-7-24(20)38-31/h1-16H
InChIKeyXZTTZXCULZMXQQ-UHFFFAOYSA-N
XLogP10.11
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.47
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-yl)-10-[3-(1,3-benzoxazol-2-yl)phenyl]-7-bromophenoxazine
CID 162785278
5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163995789
2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile
CID 162785293
2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole
CID 147925459
10-[4,8-bis(1,3-benzoxazol-2-yl)-6-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine
CID 129148213
2-(4-bromo-2-fluorophenyl)-5-phenyl-1,3-benzoxazole
CID 95910362
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[3-(1,3-benzoxazol-2-yl)-5-(3,5-dibromophenyl)phenyl]-1,3-benzoxazole
CID 129148229
2-(4-bromo-2-ethoxyphenyl)-1,3-benzoxazole
CID 135333421
5-bromo-2-(2,3-dihydro-1H-isoindol-5-yl)-1,3-benzoxazole
CID 103999577
10-[5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-phenoxazin-10-ylphenyl]phenyl]phenoxazine
CID 129148046
2-(1,3-benzoxazol-2-yl)-4-phenothiazin-10-ylphenol
CID 140728420

Frequently Asked Questions

What is the IUPAC name of 5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 162785290) is 5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Brc1ccc2c(c1)Sc1c(-c3nc4ccccc4o3)ccc3c1N2c1ccc(-c2nc4ccccc4o2)cc1O3.
What is the InChIKey of 5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is XZTTZXCULZMXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16BrN3O3S/c33-18-10-13-23-28(16-18)40-30-19(32-35-21-6-2-4-8-25(21)39-32)11-14-26-29(30)36(23)22-12-9-17(15-27(22)37-26)31-34-20-5-1-3-7-24(20)38-31/h1-16H.
What are the key properties of 5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 602.47 g/mol, XLogP of 10.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 162785290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).