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

C48H46F3N5O6S2+2 — CID 144778376

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

[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium (PubChem CID 144778376) has the molecular formula C48H46F3N5O6S2+2 and a molecular weight of 910.05 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium.

Molecular Properties

• Compound Name: [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium
• PubChem CID: 144778376
• Molecular Formula: C48H46F3N5O6S2+2
• Molecular Weight: 910.05 g/mol
• Exact Mass: 909.28
• IUPAC Name: [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium
• SMILES: CCc1cc2c(=O)c(-c3nc(CC[NH+](C)Cc4c(O)c(CC)cc5c(=O)c(-c6nc7ccccc7s6)c(C(F)(F)F)oc45)cs3)coc2c(C[NH+]2CCC[C@@H](c3cccnc3)C2)c1O
• InChI: 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/p+2/t29-/m1/s1
• InChIKey: NSVHPXHEDPCATM-GDLZYMKVSA-P
• XLogP: 7.47
• TPSA: 148.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.05
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium?

The IUPAC name of [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium (CID 144778376) is [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium.

What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium?

The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium is CCc1cc2c(=O)c(-c3nc(CC[NH+](C)Cc4c(O)c(CC)cc5c(=O)c(-c6nc7ccccc7s6)c(C(F)(F)F)oc45)cs3)coc2c(C[NH+]2CCC[C@@H](c3cccnc3)C2)c1O.

What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium?

The InChIKey is NSVHPXHEDPCATM-GDLZYMKVSA-P. 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/p+2/t29-/m1/s1.

What are the key properties of [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium?

[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium has a molecular weight of 910.05 g/mol, XLogP of 7.47, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium is sourced from PubChem (CID 144778376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).