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

C48H46F3N5O6S2 — CID 123520822

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

3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one (PubChem CID 123520822) has the molecular formula C48H46F3N5O6S2 and a molecular weight of 910.05 g/mol. Its IUPAC name is 3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one.

Molecular Properties

• Compound Name: 3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one
• PubChem CID: 123520822
• Molecular Formula: C48H46F3N5O6S2
• Molecular Weight: 910.05 g/mol
• Exact Mass: 909.28
• IUPAC Name: 3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one
• SMILES: CCc1cc2c(c(CN(C)CCc3csc(-c4coc5c(CN6CCCC(c7cccnc7)C6)c(O)c(CC)cc5c4=O)n3)c1O)OC(C(F)(F)F)=C(c1nc3ccccc3s1)C2O
• InChI: InChI=1S/C48H46F3N5O6S2/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/h6-8,10,12-13,15,18-20,24-25,29,42,57-58,60H,4-5,9,11,14,16-17,21-23H2,1-3H3
• InChIKey: NMAPRFSXZKVYSE-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 145.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.05
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one?

The IUPAC name of 3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one (CID 123520822) is 3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one.

What is the SMILES notation for 3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one?

The canonical SMILES for 3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one is CCc1cc2c(c(CN(C)CCc3csc(-c4coc5c(CN6CCCC(c7cccnc7)C6)c(O)c(CC)cc5c4=O)n3)c1O)OC(C(F)(F)F)=C(c1nc3ccccc3s1)C2O.

What is the InChIKey of 3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one?

The InChIKey is NMAPRFSXZKVYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F3N5O6S2/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/h6-8,10,12-13,15,18-20,24-25,29,42,57-58,60H,4-5,9,11,14,16-17,21-23H2,1-3H3.

What are the key properties of 3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one?

3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one has a molecular weight of 910.05 g/mol, XLogP of 9.91, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 123520822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).