7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C68H36N6O9S2 — CID 89394205

About 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 89394205) has the molecular formula C68H36N6O9S2 and a molecular weight of 1145.20 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 89394205
• Molecular Formula: C68H36N6O9S2
• Molecular Weight: 1145.20 g/mol
• Exact Mass: 1144.20
• IUPAC Name: 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CC(COCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O
• InChI: InChI=1S/C68H36N6O9S2/c1-29(71-59(75)39-19-11-31-35-15-23-43-57-44(64(80)73(63(43)79)67-69-47-7-3-5-9-49(47)84-67)24-16-36(53(35)57)32-12-20-40(60(71)76)55(39)51(31)32)27-83-28-30(2)72-61(77)41-21-13-33-37-17-25-45-58-46(66(82)74(65(45)81)68-70-48-8-4-6-10-50(48)85-68)26-18-38(54(37)58)34-14-22-42(62(72)78)56(41)52(33)34/h3-26,29-30H,27-28H2,1-2H3
• InChIKey: YTSUDQJFWLNTML-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 184.53 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.20
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 89394205) is 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CC(COCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O.

What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is YTSUDQJFWLNTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36N6O9S2/c1-29(71-59(75)39-19-11-31-35-15-23-43-57-44(64(80)73(63(43)79)67-69-47-7-3-5-9-49(47)84-67)24-16-36(53(35)57)32-12-20-40(60(71)76)55(39)51(31)32)27-83-28-30(2)72-61(77)41-21-13-33-37-17-25-45-58-46(66(82)74(65(45)81)68-70-48-8-4-6-10-50(48)85-68)26-18-38(54(37)58)34-14-22-42(62(72)78)56(41)52(33)34/h3-26,29-30H,27-28H2,1-2H3.

What are the key properties of 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1145.20 g/mol, XLogP of 13.29, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzothiazol-2-yl)-18-[1-[2-[18-(1,3-benzothiazol-2-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propoxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 89394205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).