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

C24H22ClN5O5S — CID 136852653

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

N-(3-chloro-4-methylphenyl)-2-[(5R)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 136852653) has the molecular formula C24H22ClN5O5S and a molecular weight of 527.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(5R)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[(5R)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 136852653
• Molecular Formula: C24H22ClN5O5S
• Molecular Weight: 527.99 g/mol
• Exact Mass: 527.10
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[(5R)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: Cc1ccc([C@H](/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)c2c(O)[nH]c(=O)[nH]c2=O)cc1
• InChI: InChI=1S/C24H22ClN5O5S/c1-11-3-6-13(7-4-11)19(18-21(33)28-23(35)29-22(18)34)27-24-30-20(32)16(36-24)10-17(31)26-14-8-5-12(2)15(25)9-14/h3-9,16,19H,10H2,1-2H3,(H,26,31)(H,27,30,32)(H3,28,29,33,34,35)/t16-,19+/m1/s1
• InChIKey: IIBKQJGOPRXIDP-APWZRJJASA-N
• XLogP: 2.74
• TPSA: 156.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.99
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(5R)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(5R)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 136852653) is N-(3-chloro-4-methylphenyl)-2-[(5R)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(5R)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is Cc1ccc([C@H](/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)c2c(O)[nH]c(=O)[nH]c2=O)cc1.

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

The InChIKey is IIBKQJGOPRXIDP-APWZRJJASA-N. The full InChI is InChI=1S/C24H22ClN5O5S/c1-11-3-6-13(7-4-11)19(18-21(33)28-23(35)29-22(18)34)27-24-30-20(32)16(36-24)10-17(31)26-14-8-5-12(2)15(25)9-14/h3-9,16,19H,10H2,1-2H3,(H,26,31)(H,27,30,32)(H3,28,29,33,34,35)/t16-,19+/m1/s1.

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

N-(3-chloro-4-methylphenyl)-2-[(5R)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 527.99 g/mol, XLogP of 2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[(5R)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 136852653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).