diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium

C46H45N4O6S2+ — CID 123860645

IUPACdiethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium
SMILESCCc1cc2c(=O)c(-c3nc4cc(-c5ccc6nc(-c7coc8c(CN9CCCCC9)c(O)ccc8c7=O)sc6c5)ccc4s3)coc2c(C[N+](C)(CC)CC)c1O
InChIInChI=1S/C46H44N4O6S2/c1-5-26-19-30-42(54)34(25-56-44(30)32(40(26)52)23-50(4,6-2)7-3)46-48-36-20-27(12-16-38(36)57-46)28-11-14-35-39(21-28)58-45(47-35)33-24-55-43-29(41(33)53)13-15-37(51)31(43)22-49-17-9-8-10-18-49/h11-16,19-21,24-25H,5-10,17-18,22-23H2,1-4H3,(H-,51,52,53,54)/p+1
InChIKeyMSCBNYIOHWRKAU-UHFFFAOYSA-O
MW814.02 g/mol
LogP10.07
Rot. Bonds10

About diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium

diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium (PubChem CID 123860645) has the molecular formula C46H45N4O6S2+ and a molecular weight of 814.02 g/mol. Its IUPAC name is diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium
PubChem CID123860645
Molecular FormulaC46H45N4O6S2+
Molecular Weight814.02 g/mol
Exact Mass813.28
IUPAC Namediethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium
SMILESCCc1cc2c(=O)c(-c3nc4cc(-c5ccc6nc(-c7coc8c(CN9CCCCC9)c(O)ccc8c7=O)sc6c5)ccc4s3)coc2c(C[N+](C)(CC)CC)c1O
InChIInChI=1S/C46H44N4O6S2/c1-5-26-19-30-42(54)34(25-56-44(30)32(40(26)52)23-50(4,6-2)7-3)46-48-36-20-27(12-16-38(36)57-46)28-11-14-35-39(21-28)58-45(47-35)33-24-55-43-29(41(33)53)13-15-37(51)31(43)22-49-17-9-8-10-18-49/h11-16,19-21,24-25H,5-10,17-18,22-23H2,1-4H3,(H-,51,52,53,54)/p+1
InChIKeyMSCBNYIOHWRKAU-UHFFFAOYSA-O
XLogP10.07
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.02
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-((piperidin-1-yl)methyl)-4H-chromen-4-one
CID 1286902
2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methyl-1-piperidinyl)methyl]-4H-chromen-4-one
CID 5737438
2-amino-3-(benzo[d]thiazol-2-yl)-8-((3,3-dimethylpiperidin-1-yl)methyl)-7-hydroxy-4H-chromen-4-one
CID 5912550
2-amino-8-(azepan-1-ylmethyl)-3-(benzo[d]thiazol-2-yl)-7-hydroxy-4H-chromen-4-one
CID 5925913
2-Amino-3-benzothiazol-2-yl-7-hydroxy-8-(4-methyl-piperidin-1-ylmethyl)-chromen-4-one
CID 5909617
2-Amino-3-benzothiazol-2-yl-7-hydroxy-8-(2-methyl-piperidin-1-ylmethyl)-chromen-4-one
CID 6184171
3-Benzothiazol-2-yl-7-hydroxy-8-(2-methyl-piperidin-1-ylmethyl)-chromen-4-one
CID 6184270
3-(benzo[d]thiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 5429440
3-(benzo[d]thiazol-2-yl)-7-hydroxy-2-methyl-8-((4-methylpiperazin-1-yl)methyl)-4H-chromen-4-one
CID 5349594
8-[(azepan-1-yl)methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4H-chromen-4-one
CID 5639053
ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-oxo-4H-chromene-2-carboxylate
CID 2919666
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4H-chromen-4-one
CID 5429368

Frequently Asked Questions

What is the IUPAC name of diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium?
The IUPAC name of diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium (CID 123860645) is diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium.
What is the SMILES notation for diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium?
The canonical SMILES for diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium is CCc1cc2c(=O)c(-c3nc4cc(-c5ccc6nc(-c7coc8c(CN9CCCCC9)c(O)ccc8c7=O)sc6c5)ccc4s3)coc2c(C[N+](C)(CC)CC)c1O.
What is the InChIKey of diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium?
The InChIKey is MSCBNYIOHWRKAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H44N4O6S2/c1-5-26-19-30-42(54)34(25-56-44(30)32(40(26)52)23-50(4,6-2)7-3)46-48-36-20-27(12-16-38(36)57-46)28-11-14-35-39(21-28)58-45(47-35)33-24-55-43-29(41(33)53)13-15-37(51)31(43)22-49-17-9-8-10-18-49/h11-16,19-21,24-25H,5-10,17-18,22-23H2,1-4H3,(H-,51,52,53,54)/p+1.
What are the key properties of diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium?
diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium has a molecular weight of 814.02 g/mol, XLogP of 10.07, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium is sourced from PubChem (CID 123860645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).