acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C26H21N3O6S2 — CID 52985872

About acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 52985872) has the molecular formula C26H21N3O6S2 and a molecular weight of 535.60 g/mol. Its IUPAC name is acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 52985872
• Molecular Formula: C26H21N3O6S2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.09
• IUPAC Name: acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CC(=O)O.Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(Oc3ccccc3)c2)s1
• InChI: InChI=1S/C24H17N3O4S2.C2H4O2/c1-14-25-26-24(33-14)27-20(19(22(29)23(27)30)21(28)18-11-6-12-32-18)15-7-5-10-17(13-15)31-16-8-3-2-4-9-16;1-2(3)4/h2-13,20,29H,1H3;1H3,(H,3,4)
• InChIKey: AFAVDMGTTKIIBE-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 129.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 52985872) is acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CC(=O)O.Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(Oc3ccccc3)c2)s1.

What is the InChIKey of acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is AFAVDMGTTKIIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4S2.C2H4O2/c1-14-25-26-24(33-14)27-20(19(22(29)23(27)30)21(28)18-11-6-12-32-18)15-7-5-10-17(13-15)31-16-8-3-2-4-9-16;1-2(3)4/h2-13,20,29H,1H3;1H3,(H,3,4).

What are the key properties of acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 535.60 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 52985872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).