methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C32H25ClN2O7S — CID 4708676

About methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708676) has the molecular formula C32H25ClN2O7S and a molecular weight of 617.08 g/mol. Its IUPAC name is methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708676
• Molecular Formula: C32H25ClN2O7S
• Molecular Weight: 617.08 g/mol
• Exact Mass: 616.11
• IUPAC Name: methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOc1cc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H25ClN2O7S/c1-4-40-24-14-19(10-12-23(24)41-16-18-8-6-5-7-9-18)26-25-27(36)21-15-20(33)11-13-22(21)42-28(25)30(37)35(26)32-34-17(2)29(43-32)31(38)39-3/h5-15,26H,4,16H2,1-3H3
• InChIKey: WHCFINFCUWHZSG-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.08
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708676) is methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1cc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCc1ccccc1.

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

The InChIKey is WHCFINFCUWHZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN2O7S/c1-4-40-24-14-19(10-12-23(24)41-16-18-8-6-5-7-9-18)26-25-27(36)21-15-20(33)11-13-22(21)42-28(25)30(37)35(26)32-34-17(2)29(43-32)31(38)39-3/h5-15,26H,4,16H2,1-3H3.

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

methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 617.08 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).