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

C27H29FN6O7S — CID 146051623

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

acetic acid;2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 146051623) has the molecular formula C27H29FN6O7S and a molecular weight of 600.63 g/mol. Its IUPAC name is acetic acid;2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: acetic acid;2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• PubChem CID: 146051623
• Molecular Formula: C27H29FN6O7S
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.18
• IUPAC Name: acetic acid;2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• SMILES: CC(=O)O.Cc1ccc(NC(=O)CC2S/C(=N\C(c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)NC2=O)cc1F
• InChI: InChI=1S/C25H25FN6O5S.C2H4O2/c1-12-4-7-14(10-16(12)26)27-18(33)11-17-21(34)31-25(38-17)28-20(13-5-8-15(9-6-13)32(2)3)19-22(35)29-24(37)30-23(19)36;1-2(3)4/h4-10,17,20H,11H2,1-3H3,(H,27,33)(H,28,31,34)(H3,29,30,35,36,37);1H3,(H,3,4)
• InChIKey: ZCSXLFNTEGEPKJ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 197.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

The IUPAC name of acetic acid;2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 146051623) is acetic acid;2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

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

The canonical SMILES for acetic acid;2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide is CC(=O)O.Cc1ccc(NC(=O)CC2S/C(=N\C(c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)NC2=O)cc1F.

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

The InChIKey is ZCSXLFNTEGEPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O5S.C2H4O2/c1-12-4-7-14(10-16(12)26)27-18(33)11-17-21(34)31-25(38-17)28-20(13-5-8-15(9-6-13)32(2)3)19-22(35)29-24(37)30-23(19)36;1-2(3)4/h4-10,17,20H,11H2,1-3H3,(H,27,33)(H,28,31,34)(H3,29,30,35,36,37);1H3,(H,3,4).

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

acetic acid;2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 600.63 g/mol, XLogP of 2.08, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[2-[[4-(dimethylamino)phenyl]-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 146051623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).