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

C27H18N2O6S — CID 4891139

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

ethyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 4891139) has the molecular formula C27H18N2O6S and a molecular weight of 498.52 g/mol. Its IUPAC name is ethyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4891139
• Molecular Formula: C27H18N2O6S
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.09
• IUPAC Name: ethyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C3c3cccc(O)c3)sc2c1
• InChI: InChI=1S/C27H18N2O6S/c1-2-34-26(33)15-10-11-18-20(13-15)36-27(28-18)29-22(14-6-5-7-16(30)12-14)21-23(31)17-8-3-4-9-19(17)35-24(21)25(29)32/h3-13,22,30H,2H2,1H3
• InChIKey: SSRUCGNYPMXJKO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate (CID 4891139) is ethyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C3c3cccc(O)c3)sc2c1.

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

The InChIKey is SSRUCGNYPMXJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O6S/c1-2-34-26(33)15-10-11-18-20(13-15)36-27(28-18)29-22(14-6-5-7-16(30)12-14)21-23(31)17-8-3-4-9-19(17)35-24(21)25(29)32/h3-13,22,30H,2H2,1H3.

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

ethyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 498.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4891139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).