ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate

C27H17FN2O5S — CID 42065987

About ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 42065987) has the molecular formula C27H17FN2O5S and a molecular weight of 500.51 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 42065987
• Molecular Formula: C27H17FN2O5S
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.08
• IUPAC Name: ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(F)c3)sc2c1
• InChI: InChI=1S/C27H17FN2O5S/c1-2-34-26(33)15-10-11-18-20(13-15)36-27(29-18)30-22(14-6-5-7-16(28)12-14)21-23(31)17-8-3-4-9-19(17)35-24(21)25(30)32/h3-13,22H,2H2,1H3/t22-/m1/s1
• InChIKey: WQSPEFKFHDXZEN-JOCHJYFZSA-N
• XLogP: 5.47
• TPSA: 89.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate (CID 42065987) is ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc(F)c3)sc2c1.

What is the InChIKey of ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate?

The InChIKey is WQSPEFKFHDXZEN-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H17FN2O5S/c1-2-34-26(33)15-10-11-18-20(13-15)36-27(29-18)30-22(14-6-5-7-16(28)12-14)21-23(31)17-8-3-4-9-19(17)35-24(21)25(30)32/h3-13,22H,2H2,1H3/t22-/m1/s1.

What are the key properties of ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate?

ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 500.51 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 42065987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).