3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C48H44F3N5O6S2 — CID 144778377

IUPAC3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(CCN(C)Cc4c(O)c(CC)cc5c(=O)c(-c6nc7ccccc7s6)c(C(F)(F)F)oc45)cs3)coc2c(CN2CCC[C@@H](c3cccnc3)C2)c1O
InChIInChI=1S/C48H44F3N5O6S2/c1-4-26-18-31-41(59)35(24-61-43(31)34(40(26)58)23-56-16-9-11-29(21-56)28-10-8-15-52-20-28)46-53-30(25-63-46)14-17-55(3)22-33-39(57)27(5-2)19-32-42(60)38(45(48(49,50)51)62-44(32)33)47-54-36-12-6-7-13-37(36)64-47/h6-8,10,12-13,15,18-20,24-25,29,57-58H,4-5,9,11,14,16-17,21-23H2,1-3H3/t29-/m1/s1
InChIKeyNSVHPXHEDPCATM-GDLZYMKVSA-N
MW908.04 g/mol
LogP10.30
Rot. Bonds12

About 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 144778377) has the molecular formula C48H44F3N5O6S2 and a molecular weight of 908.04 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID144778377
Molecular FormulaC48H44F3N5O6S2
Molecular Weight908.04 g/mol
Exact Mass907.27
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(CCN(C)Cc4c(O)c(CC)cc5c(=O)c(-c6nc7ccccc7s6)c(C(F)(F)F)oc45)cs3)coc2c(CN2CCC[C@@H](c3cccnc3)C2)c1O
InChIInChI=1S/C48H44F3N5O6S2/c1-4-26-18-31-41(59)35(24-61-43(31)34(40(26)58)23-56-16-9-11-29(21-56)28-10-8-15-52-20-28)46-53-30(25-63-46)14-17-55(3)22-33-39(57)27(5-2)19-32-42(60)38(45(48(49,50)51)62-44(32)33)47-54-36-12-6-7-13-37(36)64-47/h6-8,10,12-13,15,18-20,24-25,29,57-58H,4-5,9,11,14,16-17,21-23H2,1-3H3/t29-/m1/s1
InChIKeyNSVHPXHEDPCATM-GDLZYMKVSA-N
XLogP10.30
TPSA146.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.04
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)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
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
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
3-(benzo[d]thiazol-2-yl)-8-((2-ethylpiperidin-1-yl)methyl)-7-hydroxy-4H-chromen-4-one
CID 5926146
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
CID 6278947
3-(1,3-benzothiazol-2-yl)-8-[(diethylamino)methyl]-6-ethyl-7-hydroxy-4H-chromen-4-one
CID 1379434

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 144778377) is 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc(CCN(C)Cc4c(O)c(CC)cc5c(=O)c(-c6nc7ccccc7s6)c(C(F)(F)F)oc45)cs3)coc2c(CN2CCC[C@@H](c3cccnc3)C2)c1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is NSVHPXHEDPCATM-GDLZYMKVSA-N. The full InChI is InChI=1S/C48H44F3N5O6S2/c1-4-26-18-31-41(59)35(24-61-43(31)34(40(26)58)23-56-16-9-11-29(21-56)28-10-8-15-52-20-28)46-53-30(25-63-46)14-17-55(3)22-33-39(57)27(5-2)19-32-42(60)38(45(48(49,50)51)62-44(32)33)47-54-36-12-6-7-13-37(36)64-47/h6-8,10,12-13,15,18-20,24-25,29,57-58H,4-5,9,11,14,16-17,21-23H2,1-3H3/t29-/m1/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 908.04 g/mol, XLogP of 10.30, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 144778377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).