6-[20-[24-(1,3-benzothiazol-6-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(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

C58H30N4OS3 — CID 130369676

IUPAC6-[20-[24-(1,3-benzothiazol-6-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(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(-c5ccc6c7c8ccccc8c8c9ccccc9sc8c7n(-c7ccc8ncsc8c7)c6c5)cccc4c2cc1n3-c1ccc2ncoc2c1
InChIInChI=1S/C58H30N4OS3/c1-2-9-32-23-48-42(22-31(32)8-1)43-28-52-44(27-49(43)61(48)34-17-20-45-50(25-34)63-29-59-45)39-14-7-13-36(57(39)66-52)33-16-19-40-47(24-33)62(35-18-21-46-53(26-35)64-30-60-46)56-54(40)37-10-3-4-11-38(37)55-41-12-5-6-15-51(41)65-58(55)56/h1-30H
InChIKeyCCGSAZIYFCLETK-UHFFFAOYSA-N
MW895.11 g/mol
LogP17.34
Rot. Bonds3

About 6-[20-[24-(1,3-benzothiazol-6-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(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

6-[20-[24-(1,3-benzothiazol-6-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(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 130369676) has the molecular formula C58H30N4OS3 and a molecular weight of 895.11 g/mol. Its IUPAC name is 6-[20-[24-(1,3-benzothiazol-6-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(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 Name6-[20-[24-(1,3-benzothiazol-6-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(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 CID130369676
Molecular FormulaC58H30N4OS3
Molecular Weight895.11 g/mol
Exact Mass894.16
IUPAC Name6-[20-[24-(1,3-benzothiazol-6-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(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(-c5ccc6c7c8ccccc8c8c9ccccc9sc8c7n(-c7ccc8ncsc8c7)c6c5)cccc4c2cc1n3-c1ccc2ncoc2c1
InChIInChI=1S/C58H30N4OS3/c1-2-9-32-23-48-42(22-31(32)8-1)43-28-52-44(27-49(43)61(48)34-17-20-45-50(25-34)63-29-59-45)39-14-7-13-36(57(39)66-52)33-16-19-40-47(24-33)62(35-18-21-46-53(26-35)64-30-60-46)56-54(40)37-10-3-4-11-38(37)55-41-12-5-6-15-51(41)65-58(55)56/h1-30H
InChIKeyCCGSAZIYFCLETK-UHFFFAOYSA-N
XLogP17.34
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.11
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[20-[24-(1,3-benzothiazol-6-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(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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Related Compounds

N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine;2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-yl]-1,3-benzoxazol-6-amine;2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-1,3-benzoxazol-6-amine;4,5,7-trideuterio-N-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]-2-phenyl-N-(4,5,7-trideuterio-2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 167571784
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[3-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[3-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[3-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N-[6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine;N-[6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine;2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[6-[3-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-yl]-1,3-benzoxazol-6-amine
CID 167611326
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-yl]-1,3-benzoxazol-6-amine;2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-1,3-benzoxazol-6-amine
CID 167658420
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-(3-methylnaphthalen-1-yl)naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-methylnaphthalen-2-yl)naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-methylnaphthalen-1-yl)naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N-[6-(3-methylnaphthalen-1-yl)naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 167660403
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N-[6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine;N-[6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 167665491
2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine
CID 22960107
12-(1,3-Benzothiazol-6-yl)-15-oxa-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
CID 118502796
6-([1]Benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzoxazole
CID 118502923
4-([1]Benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzoxazole
CID 118502969
4-([1]Benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole
CID 118502987
6-(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-undecaen-24-yl)-1,3-benzoxazole
CID 118503166
6-(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-undecaen-9-yl)-1,3-benzoxazole
CID 118503167

Frequently Asked Questions

What is the IUPAC name of 6-[20-[24-(1,3-benzothiazol-6-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(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 6-[20-[24-(1,3-benzothiazol-6-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(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 130369676) is 6-[20-[24-(1,3-benzothiazol-6-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(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 6-[20-[24-(1,3-benzothiazol-6-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(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 6-[20-[24-(1,3-benzothiazol-6-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(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(-c5ccc6c7c8ccccc8c8c9ccccc9sc8c7n(-c7ccc8ncsc8c7)c6c5)cccc4c2cc1n3-c1ccc2ncoc2c1.
What is the InChIKey of 6-[20-[24-(1,3-benzothiazol-6-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(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 CCGSAZIYFCLETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H30N4OS3/c1-2-9-32-23-48-42(22-31(32)8-1)43-28-52-44(27-49(43)61(48)34-17-20-45-50(25-34)63-29-59-45)39-14-7-13-36(57(39)66-52)33-16-19-40-47(24-33)62(35-18-21-46-53(26-35)64-30-60-46)56-54(40)37-10-3-4-11-38(37)55-41-12-5-6-15-51(41)65-58(55)56/h1-30H.
What are the key properties of 6-[20-[24-(1,3-benzothiazol-6-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(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?
6-[20-[24-(1,3-benzothiazol-6-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(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 895.11 g/mol, XLogP of 17.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[20-[24-(1,3-benzothiazol-6-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(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 130369676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).