N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

C25H25N5O7S — CID 136852685

About N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 136852685) has the molecular formula C25H25N5O7S and a molecular weight of 539.57 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 136852685
• Molecular Formula: C25H25N5O7S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.15
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: COc1cc([C@H](/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)c2c(O)[nH]c(=O)[nH]c2=O)ccc1O
• InChI: InChI=1S/C25H25N5O7S/c1-11-4-6-14(8-12(11)2)26-18(32)10-17-21(33)30-25(38-17)27-20(13-5-7-15(31)16(9-13)37-3)19-22(34)28-24(36)29-23(19)35/h4-9,17,20,31H,10H2,1-3H3,(H,26,32)(H,27,30,33)(H3,28,29,34,35,36)/t17-,20-/m0/s1
• InChIKey: YFUKPQQXRNIWJV-PXNSSMCTSA-N
• XLogP: 1.81
• TPSA: 185.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	1.81
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 N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 136852685) is N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1cc([C@H](/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)c2c(O)[nH]c(=O)[nH]c2=O)ccc1O.

What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is YFUKPQQXRNIWJV-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H25N5O7S/c1-11-4-6-14(8-12(11)2)26-18(32)10-17-21(33)30-25(38-17)27-20(13-5-7-15(31)16(9-13)37-3)19-22(34)28-24(36)29-23(19)35/h4-9,17,20,31H,10H2,1-3H3,(H,26,32)(H,27,30,33)(H3,28,29,34,35,36)/t17-,20-/m0/s1.

What are the key properties of N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 539.57 g/mol, XLogP of 1.81, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-hydroxy-3-methoxyphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 136852685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).