acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide

C25H25N5O8S2 — CID 146053102

About acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide

acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 146053102) has the molecular formula C25H25N5O8S2 and a molecular weight of 587.64 g/mol. Its IUPAC name is acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 146053102
• Molecular Formula: C25H25N5O8S2
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.11
• IUPAC Name: acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: CC(=O)O.CSc1cccc(NC(=O)CC2S/C(=N\C(c3ccc(O)cc3)c3c(O)[nH]c(=O)[nH]c3=O)NC2=O)c1
• InChI: InChI=1S/C23H21N5O6S2.C2H4O2/c1-35-14-4-2-3-12(9-14)24-16(30)10-15-19(31)28-23(36-15)25-18(11-5-7-13(29)8-6-11)17-20(32)26-22(34)27-21(17)33;1-2(3)4/h2-9,15,18,29H,10H2,1H3,(H,24,30)(H,25,28,31)(H3,26,27,32,33,34);1H3,(H,3,4)
• InChIKey: FRRVCGFOOHTJLS-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 214.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 146053102) is acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide.

What is the SMILES notation for acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?

The canonical SMILES for acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide is CC(=O)O.CSc1cccc(NC(=O)CC2S/C(=N\C(c3ccc(O)cc3)c3c(O)[nH]c(=O)[nH]c3=O)NC2=O)c1.

What is the InChIKey of acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?

The InChIKey is FRRVCGFOOHTJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O6S2.C2H4O2/c1-35-14-4-2-3-12(9-14)24-16(30)10-15-19(31)28-23(36-15)25-18(11-5-7-13(29)8-6-11)17-20(32)26-22(34)27-21(17)33;1-2(3)4/h2-9,15,18,29H,10H2,1H3,(H,24,30)(H,25,28,31)(H3,26,27,32,33,34);1H3,(H,3,4).

What are the key properties of acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?

acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 587.64 g/mol, XLogP of 1.99, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 146053102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).