ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C29H27FN2O6S — CID 4708376

About ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708376) has the molecular formula C29H27FN2O6S and a molecular weight of 550.61 g/mol. Its IUPAC name is ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708376
• Molecular Formula: C29H27FN2O6S
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.16
• IUPAC Name: ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)nc1C
• InChI: InChI=1S/C29H27FN2O6S/c1-5-36-28(35)26-16(4)31-29(39-26)32-23(17-7-6-8-19(13-17)37-12-11-15(2)3)22-24(33)20-14-18(30)9-10-21(20)38-25(22)27(32)34/h6-10,13-15,23H,5,11-12H2,1-4H3
• InChIKey: BRDUIQPUDBERFA-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708376) is ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)nc1C.

What is the InChIKey of ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is BRDUIQPUDBERFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O6S/c1-5-36-28(35)26-16(4)31-29(39-26)32-23(17-7-6-8-19(13-17)37-12-11-15(2)3)22-24(33)20-14-18(30)9-10-21(20)38-25(22)27(32)34/h6-10,13-15,23H,5,11-12H2,1-4H3.

What are the key properties of ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 550.61 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-fluoro-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).