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

C25H21N3O4S — CID 146501177

IUPAC4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccc4c(c3)CCO4)n2)c1
InChIInChI=1S/C25H21N3O4S/c1-15-10-21(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/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,29)(H,30,31)
InChIKeyUSRQOUCMARZHCZ-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.85
Rot. Bonds6

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

4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 146501177) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 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.

Molecular Properties

Compound Name4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
PubChem CID146501177
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccc4c(c3)CCO4)n2)c1
InChIInChI=1S/C25H21N3O4S/c1-15-10-21(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/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,29)(H,30,31)
InChIKeyUSRQOUCMARZHCZ-UHFFFAOYSA-N
XLogP4.85
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
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 (CID 146501177) is 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.
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?
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 is 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?
The InChIKey is USRQOUCMARZHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-15-10-21(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/h2-7,10-12,14H,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?
4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 459.53 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 146501177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).