5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C46H42N4O4S2 — CID 129174750

IUPAC5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCCN(CC)c1ccc2cc(-c3nc4c(C5CN6CCC(C)(C)c7c6c(cc6cc(-c8nc9ccccc9s8)c(=O)oc76)C5(C)C)cccc4s3)c(=O)oc2c1
InChIInChI=1S/C46H42N4O4S2/c1-7-49(8-2)27-17-16-25-20-29(43(51)53-34(25)23-27)42-48-38-28(12-11-15-36(38)56-42)32-24-50-19-18-45(3,4)37-39(50)31(46(32,5)6)22-26-21-30(44(52)54-40(26)37)41-47-33-13-9-10-14-35(33)55-41/h9-17,20-23,32H,7-8,18-19,24H2,1-6H3
InChIKeyXFOXEQMFTFKKLE-UHFFFAOYSA-N
MW779.00 g/mol
LogP10.86
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 129174750) has the molecular formula C46H42N4O4S2 and a molecular weight of 779.00 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID129174750
Molecular FormulaC46H42N4O4S2
Molecular Weight779.00 g/mol
Exact Mass778.26
IUPAC Name5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCCN(CC)c1ccc2cc(-c3nc4c(C5CN6CCC(C)(C)c7c6c(cc6cc(-c8nc9ccccc9s8)c(=O)oc76)C5(C)C)cccc4s3)c(=O)oc2c1
InChIInChI=1S/C46H42N4O4S2/c1-7-49(8-2)27-17-16-25-20-29(43(51)53-34(25)23-27)42-48-38-28(12-11-15-36(38)56-42)32-24-50-19-18-45(3,4)37-39(50)31(46(32,5)6)22-26-21-30(44(52)54-40(26)37)41-47-33-13-9-10-14-35(33)55-41/h9-17,20-23,32H,7-8,18-19,24H2,1-6H3
InChIKeyXFOXEQMFTFKKLE-UHFFFAOYSA-N
XLogP10.86
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Related Compounds

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CID 59672294
CID 59672296
CID 59672296
CID 59672303
CID 59672303
CID 59672304
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CID 59672312
CID 59672312
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CID 59672314
CID 59672316
CID 59672316

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 129174750) is 5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CCN(CC)c1ccc2cc(-c3nc4c(C5CN6CCC(C)(C)c7c6c(cc6cc(-c8nc9ccccc9s8)c(=O)oc76)C5(C)C)cccc4s3)c(=O)oc2c1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is XFOXEQMFTFKKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O4S2/c1-7-49(8-2)27-17-16-25-20-29(43(51)53-34(25)23-27)42-48-38-28(12-11-15-36(38)56-42)32-24-50-19-18-45(3,4)37-39(50)31(46(32,5)6)22-26-21-30(44(52)54-40(26)37)41-47-33-13-9-10-14-35(33)55-41/h9-17,20-23,32H,7-8,18-19,24H2,1-6H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 779.00 g/mol, XLogP of 10.86, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-11-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-4-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 129174750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).