7-(1,3-benzothiazol-2-yl)-18-[1-[2,2-bis[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]propoxymethyl]butoxy]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

C108H65N9O15S3 — CID 89394258

IUPAC7-(1,3-benzothiazol-2-yl)-18-[1-[2,2-bis[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]propoxymethyl]butoxy]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
SMILESCCC(COCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O)(COCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O)COCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O
InChIInChI=1S/C108H65N9O15S3/c1-5-108(45-130-42-48(2)112-93(118)63-30-18-51-57-24-36-69-90-70(100(125)115(99(69)124)105-109-75-12-6-9-15-78(75)133-105)37-25-58(84(57)90)52-19-31-64(94(112)119)87(63)81(51)52,46-131-43-49(3)113-95(120)65-32-20-53-59-26-38-71-91-72(102(127)116(101(71)126)106-110-76-13-7-10-16-79(76)134-106)39-27-60(85(59)91)54-21-33-66(96(113)121)88(65)82(53)54)47-132-44-50(4)114-97(122)67-34-22-55-61-28-40-73-92-74(104(129)117(103(73)128)107-111-77-14-8-11-17-80(77)135-107)41-29-62(86(61)92)56-23-35-68(98(114)123)89(67)83(55)56/h6-41,48-50H,5,42-47H2,1-4H3
InChIKeyQRWXGMJOCXRMTM-UHFFFAOYSA-N
MW1824.96 g/mol
LogP20.87
Rot. Bonds19

About 7-(1,3-benzothiazol-2-yl)-18-[1-[2,2-bis[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]propoxymethyl]butoxy]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-[2,2-bis[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]propoxymethyl]butoxy]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 89394258) has the molecular formula C108H65N9O15S3 and a molecular weight of 1824.96 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-18-[1-[2,2-bis[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]propoxymethyl]butoxy]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 Name7-(1,3-benzothiazol-2-yl)-18-[1-[2,2-bis[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]propoxymethyl]butoxy]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 CID89394258
Molecular FormulaC108H65N9O15S3
Molecular Weight1824.96 g/mol
Exact Mass1823.38
IUPAC Name7-(1,3-benzothiazol-2-yl)-18-[1-[2,2-bis[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]propoxymethyl]butoxy]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
SMILESCCC(COCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O)(COCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O)COCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O
InChIInChI=1S/C108H65N9O15S3/c1-5-108(45-130-42-48(2)112-93(118)63-30-18-51-57-24-36-69-90-70(100(125)115(99(69)124)105-109-75-12-6-9-15-78(75)133-105)37-25-58(84(57)90)52-19-31-64(94(112)119)87(63)81(51)52,46-131-43-49(3)113-95(120)65-32-20-53-59-26-38-71-91-72(102(127)116(101(71)126)106-110-76-13-7-10-16-79(76)134-106)39-27-60(85(59)91)54-21-33-66(96(113)121)88(65)82(53)54)47-132-44-50(4)114-97(122)67-34-22-55-61-28-40-73-92-74(104(129)117(103(73)128)107-111-77-14-8-11-17-80(77)135-107)41-29-62(86(61)92)56-23-35-68(98(114)123)89(67)83(55)56/h6-41,48-50H,5,42-47H2,1-4H3
InChIKeyQRWXGMJOCXRMTM-UHFFFAOYSA-N
XLogP20.87
TPSA290.64 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001824.96
LogP ≤ 520.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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'}

Analyze 7-(1,3-benzothiazol-2-yl)-18-[1-[2,2-bis[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]propoxymethyl]butoxy]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-18-[1-[2,2-bis[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]propoxymethyl]butoxy]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-[2,2-bis[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]propoxymethyl]butoxy]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 89394258) is 7-(1,3-benzothiazol-2-yl)-18-[1-[2,2-bis[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]propoxymethyl]butoxy]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-[2,2-bis[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]propoxymethyl]butoxy]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-[2,2-bis[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]propoxymethyl]butoxy]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 CCC(COCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O)(COCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1nc2ccccc2s1)C5=O)COCC(C)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-[2,2-bis[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]propoxymethyl]butoxy]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 QRWXGMJOCXRMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H65N9O15S3/c1-5-108(45-130-42-48(2)112-93(118)63-30-18-51-57-24-36-69-90-70(100(125)115(99(69)124)105-109-75-12-6-9-15-78(75)133-105)37-25-58(84(57)90)52-19-31-64(94(112)119)87(63)81(51)52,46-131-43-49(3)113-95(120)65-32-20-53-59-26-38-71-91-72(102(127)116(101(71)126)106-110-76-13-7-10-16-79(76)134-106)39-27-60(85(59)91)54-21-33-66(96(113)121)88(65)82(53)54)47-132-44-50(4)114-97(122)67-34-22-55-61-28-40-73-92-74(104(129)117(103(73)128)107-111-77-14-8-11-17-80(77)135-107)41-29-62(86(61)92)56-23-35-68(98(114)123)89(67)83(55)56/h6-41,48-50H,5,42-47H2,1-4H3.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-18-[1-[2,2-bis[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]propoxymethyl]butoxy]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-[2,2-bis[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]propoxymethyl]butoxy]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 1824.96 g/mol, XLogP of 20.87, 19 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-18-[1-[2,2-bis[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]propoxymethyl]butoxy]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 89394258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).