6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one

C44H44N4O7S2 — CID 123997231

IUPAC6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3ncc(C)s3)coc2c(CN2CCCC(c3ccc4sc(-c5coc6c(CN7CCOCC7)c(O)c(CC)cc6c5=O)nc4c3)C2)c1O
InChIInChI=1S/C44H44N4O7S2/c1-4-25-16-30-40(52)34(23-55-41(30)31(37(25)49)20-47-11-13-53-14-12-47)44-46-35-17-27(8-9-36(35)57-44)28-7-6-10-48(19-28)21-32-38(50)26(5-2)15-29-39(51)33(22-54-42(29)32)43-45-18-24(3)56-43/h8-9,15-18,22-23,28,49-50H,4-7,10-14,19-21H2,1-3H3
InChIKeyVZAUWNTYQWLDKG-UHFFFAOYSA-N
MW804.99 g/mol
LogP8.36
Rot. Bonds9

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

6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one (PubChem CID 123997231) has the molecular formula C44H44N4O7S2 and a molecular weight of 804.99 g/mol. Its IUPAC name is 6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
PubChem CID123997231
Molecular FormulaC44H44N4O7S2
Molecular Weight804.99 g/mol
Exact Mass804.27
IUPAC Name6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3ncc(C)s3)coc2c(CN2CCCC(c3ccc4sc(-c5coc6c(CN7CCOCC7)c(O)c(CC)cc6c5=O)nc4c3)C2)c1O
InChIInChI=1S/C44H44N4O7S2/c1-4-25-16-30-40(52)34(23-55-41(30)31(37(25)49)20-47-11-13-53-14-12-47)44-46-35-17-27(8-9-36(35)57-44)28-7-6-10-48(19-28)21-32-38(50)26(5-2)15-29-39(51)33(22-54-42(29)32)43-45-18-24(3)56-43/h8-9,15-18,22-23,28,49-50H,4-7,10-14,19-21H2,1-3H3
InChIKeyVZAUWNTYQWLDKG-UHFFFAOYSA-N
XLogP8.36
TPSA142.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.99
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one 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-benzothiazol-2-yl-7-hydroxy-8-(4-methyl-piperidin-1-ylmethyl)-chromen-4-one
CID 5909617
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
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
3-(benzo[d]thiazol-2-yl)-8-((diethylamino)methyl)-7-hydroxy-4H-chromen-4-one
CID 5503038
3-(benzo[d]thiazol-2-yl)-7-hydroxy-8-((4-methylpiperidin-1-yl)methyl)-4H-chromen-4-one
CID 5530146
3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-4H-chromen-4-one
CID 5530148
3-Benzothiazol-2-yl-7-hydroxy-8-(pyrrolidinylmethyl)chromen-4-one
CID 5530151

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The IUPAC name of 6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one (CID 123997231) is 6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The canonical SMILES for 6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3ncc(C)s3)coc2c(CN2CCCC(c3ccc4sc(-c5coc6c(CN7CCOCC7)c(O)c(CC)cc6c5=O)nc4c3)C2)c1O.
What is the InChIKey of 6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The InChIKey is VZAUWNTYQWLDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O7S2/c1-4-25-16-30-40(52)34(23-55-41(30)31(37(25)49)20-47-11-13-53-14-12-47)44-46-35-17-27(8-9-36(35)57-44)28-7-6-10-48(19-28)21-32-38(50)26(5-2)15-29-39(51)33(22-54-42(29)32)43-45-18-24(3)56-43/h8-9,15-18,22-23,28,49-50H,4-7,10-14,19-21H2,1-3H3.
What are the key properties of 6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one has a molecular weight of 804.99 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 123997231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).