4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate

C51H44N6O8S2 — CID 158756449

About 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate

4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate (PubChem CID 158756449) has the molecular formula C51H44N6O8S2 and a molecular weight of 933.08 g/mol. Its IUPAC name is 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate
• PubChem CID: 158756449
• Molecular Formula: C51H44N6O8S2
• Molecular Weight: 933.08 g/mol
• Exact Mass: 932.27
• IUPAC Name: 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(-c3ccc4c(c3)CCO4)n2)cc1.Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccc4c(c3)CCO4)n2)c1
• InChI: InChI=1S/C26H23N3O4S.C25H21N3O4S/c1-16-11-22(24(30)27-20-6-3-17(4-7-20)26(31)32-2)29(13-16)14-21-15-34-25(28-21)19-5-8-23-18(12-19)9-10-33-23;1-15-10-21(23(29)26-19-5-2-16(3-6-19)25(30)31)28(12-15)13-20-14-33-24(27-20)18-4-7-22-17(11-18)8-9-32-22/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,27,30);2-7,10-12,14H,8-9,13H2,1H3,(H,26,29)(H,30,31)
• InChIKey: IODFSKDERXMPFA-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 175.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.08
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?

The IUPAC name of 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate (CID 158756449) is 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate.

What is the SMILES notation for 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?

The canonical SMILES for 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(-c3ccc4c(c3)CCO4)n2)cc1.Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccc4c(c3)CCO4)n2)c1.

What is the InChIKey of 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?

The InChIKey is IODFSKDERXMPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S.C25H21N3O4S/c1-16-11-22(24(30)27-20-6-3-17(4-7-20)26(31)32-2)29(13-16)14-21-15-34-25(28-21)19-5-8-23-18(12-19)9-10-33-23;1-15-10-21(23(29)26-19-5-2-16(3-6-19)25(30)31)28(12-15)13-20-14-33-24(27-20)18-4-7-22-17(11-18)8-9-32-22/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,27,30);2-7,10-12,14H,8-9,13H2,1H3,(H,26,29)(H,30,31).

What are the key properties of 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?

4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate has a molecular weight of 933.08 g/mol, XLogP of 9.80, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 158756449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).