2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole

C87H44N6OS5 — CID 130369661

IUPAC2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole
SMILESc1ccc2cc3c(cc2c1)c1cc2sc4c(-c5ccc6c7c8ccccc8c8c9cc(-c%10cccc%11c%12c%13sc%14ccccc%14c%13c%13ccccc%13c%12n(-c%12nc%13ccccc%13s%12)c%10%11)ccc9sc8c7n(-c7nc8ccccc8s7)c6c5)cccc4c2cc1n3-c1nc2ccccc2o1
InChIInChI=1S/C87H44N6OS5/c1-2-18-46-41-67-59(39-45(46)17-1)60-44-74-61(43-68(60)91(67)85-88-63-28-8-11-31-69(63)94-85)55-26-16-25-50(82(55)97-74)48-35-37-56-66(42-48)92(86-89-64-29-9-13-33-72(64)98-86)81-75(56)51-19-3-4-20-52(51)77-62-40-47(36-38-71(62)96-84(77)81)49-24-15-27-58-78-80(93(79(49)58)87-90-65-30-10-14-34-73(65)99-87)54-22-6-5-21-53(54)76-57-23-7-12-32-70(57)95-83(76)78/h1-44H
InChIKeyBQBWRLOPWNTPAK-UHFFFAOYSA-N
MW1349.69 g/mol
LogP26.24
Rot. Bonds5

About 2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole

2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole (PubChem CID 130369661) has the molecular formula C87H44N6OS5 and a molecular weight of 1349.69 g/mol. Its IUPAC name is 2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole
PubChem CID130369661
Molecular FormulaC87H44N6OS5
Molecular Weight1349.69 g/mol
Exact Mass1348.22
IUPAC Name2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole
SMILESc1ccc2cc3c(cc2c1)c1cc2sc4c(-c5ccc6c7c8ccccc8c8c9cc(-c%10cccc%11c%12c%13sc%14ccccc%14c%13c%13ccccc%13c%12n(-c%12nc%13ccccc%13s%12)c%10%11)ccc9sc8c7n(-c7nc8ccccc8s7)c6c5)cccc4c2cc1n3-c1nc2ccccc2o1
InChIInChI=1S/C87H44N6OS5/c1-2-18-46-41-67-59(39-45(46)17-1)60-44-74-61(43-68(60)91(67)85-88-63-28-8-11-31-69(63)94-85)55-26-16-25-50(82(55)97-74)48-35-37-56-66(42-48)92(86-89-64-29-9-13-33-72(64)98-86)81-75(56)51-19-3-4-20-52(51)77-62-40-47(36-38-71(62)96-84(77)81)49-24-15-27-58-78-80(93(79(49)58)87-90-65-30-10-14-34-73(65)99-87)54-22-6-5-21-53(54)76-57-23-7-12-32-70(57)95-83(76)78/h1-44H
InChIKeyBQBWRLOPWNTPAK-UHFFFAOYSA-N
XLogP26.24
TPSA66.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.69
LogP ≤ 526.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole?
The IUPAC name of 2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole (CID 130369661) is 2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole is c1ccc2cc3c(cc2c1)c1cc2sc4c(-c5ccc6c7c8ccccc8c8c9cc(-c%10cccc%11c%12c%13sc%14ccccc%14c%13c%13ccccc%13c%12n(-c%12nc%13ccccc%13s%12)c%10%11)ccc9sc8c7n(-c7nc8ccccc8s7)c6c5)cccc4c2cc1n3-c1nc2ccccc2o1.
What is the InChIKey of 2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole?
The InChIKey is BQBWRLOPWNTPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H44N6OS5/c1-2-18-46-41-67-59(39-45(46)17-1)60-44-74-61(43-68(60)91(67)85-88-63-28-8-11-31-69(63)94-85)55-26-16-25-50(82(55)97-74)48-35-37-56-66(42-48)92(86-89-64-29-9-13-33-72(64)98-86)81-75(56)51-19-3-4-20-52(51)77-62-40-47(36-38-71(62)96-84(77)81)49-24-15-27-58-78-80(93(79(49)58)87-90-65-30-10-14-34-73(65)99-87)54-22-6-5-21-53(54)76-57-23-7-12-32-70(57)95-83(76)78/h1-44H.
What are the key properties of 2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole?
2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole has a molecular weight of 1349.69 g/mol, XLogP of 26.24, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[20-[24-(1,3-benzothiazol-2-yl)-7-[9-(1,3-benzothiazol-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-21-yl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-12-yl]-1,3-benzoxazole is sourced from PubChem (CID 130369661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).