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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole

C145H80N10OS9 — CID 158806686

About 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole

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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole (PubChem CID 158806686) has the molecular formula C145H80N10OS9 and a molecular weight of 2266.91 g/mol. Its IUPAC name is 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
• PubChem CID: 158806686
• Molecular Formula: C145H80N10OS9
• Molecular Weight: 2266.91 g/mol
• Exact Mass: 2264.40
• IUPAC Name: 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
• SMILES: c1ccc2c(c1)ccc1c2c2ccc3c4ccccc4sc3c2n1-c1nc2ccccc2s1.c1ccc2cc3c(cc2c1)c1cc2sc4ccccc4c2cc1n3-c1nc2ccccc2o1.c1ccc2cc3c(cc2c1)c1cc2sc4ccccc4c2cc1n3-c1nc2ccccc2s1.c1ccc2sc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2c1.c1ccc2sc(-n3c4ccccc4c4c5sc6ccccc6c5c5ccccc5c43)nc2c1
• InChI: InChI=1S/C29H16N2OS.4C29H16N2S2/c1-2-8-18-14-24-20(13-17(18)7-1)21-16-28-22(19-9-3-6-12-27(19)33-28)15-25(21)31(24)29-30-23-10-4-5-11-26(23)32-29;1-2-10-18-17(9-1)25-20-12-4-7-15-23(20)32-28(25)26-19-11-3-6-14-22(19)31(27(18)26)29-30-21-13-5-8-16-24(21)33-29;1-2-10-18-17(9-1)25-19-11-3-6-14-22(19)31(29-30-21-13-5-8-16-24(21)33-29)27(25)28-26(18)20-12-4-7-15-23(20)32-28;1-2-8-18-14-24-20(13-17(18)7-1)21-16-28-22(19-9-3-5-11-26(19)32-28)15-25(21)31(24)29-30-23-10-4-6-12-27(23)33-29;1-2-8-18-17(7-1)13-16-23-26(18)21-15-14-20-19-9-3-5-11-24(19)32-28(20)27(21)31(23)29-30-22-10-4-6-12-25(22)33-29/h5*1-16H
• InChIKey: IUDVRDQSUVPCCW-UHFFFAOYSA-N
• XLogP: 44.10
• TPSA: 102.24 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.91
LogP ≤ 5	44.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?

The IUPAC name of 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole (CID 158806686) is 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole.

What is the SMILES notation for 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?

The canonical SMILES for 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole is c1ccc2c(c1)ccc1c2c2ccc3c4ccccc4sc3c2n1-c1nc2ccccc2s1.c1ccc2cc3c(cc2c1)c1cc2sc4ccccc4c2cc1n3-c1nc2ccccc2o1.c1ccc2cc3c(cc2c1)c1cc2sc4ccccc4c2cc1n3-c1nc2ccccc2s1.c1ccc2sc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2c1.c1ccc2sc(-n3c4ccccc4c4c5sc6ccccc6c5c5ccccc5c43)nc2c1.

What is the InChIKey of 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?

The InChIKey is IUDVRDQSUVPCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2OS.4C29H16N2S2/c1-2-8-18-14-24-20(13-17(18)7-1)21-16-28-22(19-9-3-6-12-27(19)33-28)15-25(21)31(24)29-30-23-10-4-5-11-26(23)32-29;1-2-10-18-17(9-1)25-20-12-4-7-15-23(20)32-28(25)26-19-11-3-6-14-22(19)31(27(18)26)29-30-21-13-5-8-16-24(21)33-29;1-2-10-18-17(9-1)25-19-11-3-6-14-22(19)31(29-30-21-13-5-8-16-24(21)33-29)27(25)28-26(18)20-12-4-7-15-23(20)32-28;1-2-8-18-14-24-20(13-17(18)7-1)21-16-28-22(19-9-3-5-11-26(19)32-28)15-25(21)31(24)29-30-23-10-4-6-12-27(23)33-29;1-2-8-18-17(7-1)13-16-23-26(18)21-15-14-20-19-9-3-5-11-24(19)32-28(20)27(21)31(23)29-30-22-10-4-6-12-25(22)33-29/h5*1-16H.

What are the key properties of 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?

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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole has a molecular weight of 2266.91 g/mol, XLogP of 44.10, 5 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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),3,5,7,11,13,15,18,20,22-undecaene;12-(1,3-benzothiazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(1,3-benzothiazol-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-(1,3-benzothiazol-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;2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole is sourced from PubChem (CID 158806686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).