acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one

C27H20N2O6S2 — CID 11958671

IUPACacetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(=O)O.Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccs3)sc2c1
InChIInChI=1S/C25H16N2O4S2.C2H4O2/c1-13-8-9-15-19(11-13)33-25(26-15)27-21(18-7-4-10-32-18)20(23(29)24(27)30)22(28)17-12-14-5-2-3-6-16(14)31-17;1-2(3)4/h2-12,21,29H,1H3;1H3,(H,3,4)
InChIKeyGSEHIMJOJIEQQY-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.29
Rot. Bonds4

About acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one

acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 11958671) has the molecular formula C27H20N2O6S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Nameacetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID11958671
Molecular FormulaC27H20N2O6S2
Molecular Weight532.60 g/mol
Exact Mass532.08
IUPAC Nameacetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(=O)O.Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccs3)sc2c1
InChIInChI=1S/C25H16N2O4S2.C2H4O2/c1-13-8-9-15-19(11-13)33-25(26-15)27-21(18-7-4-10-32-18)20(23(29)24(27)30)22(28)17-12-14-5-2-3-6-16(14)31-17;1-2(3)4/h2-12,21,29H,1H3;1H3,(H,3,4)
InChIKeyGSEHIMJOJIEQQY-UHFFFAOYSA-N
XLogP6.29
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 11958671) is acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one is CC(=O)O.Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccs3)sc2c1.
What is the InChIKey of acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is GSEHIMJOJIEQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O4S2.C2H4O2/c1-13-8-9-15-19(11-13)33-25(26-15)27-21(18-7-4-10-32-18)20(23(29)24(27)30)22(28)17-12-14-5-2-3-6-16(14)31-17;1-2(3)4/h2-12,21,29H,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one?
acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 532.60 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 11958671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).