N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C20H22N4O2S2 — CID 135720265

About N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135720265) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 135720265
• Molecular Formula: C20H22N4O2S2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.12
• IUPAC Name: N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CCCc1cc(=O)[nH]c(SCC(=O)/N=c2\sccn2Cc2ccc(C)cc2)n1
• InChI: InChI=1S/C20H22N4O2S2/c1-3-4-16-11-17(25)22-19(21-16)28-13-18(26)23-20-24(9-10-27-20)12-15-7-5-14(2)6-8-15/h5-11H,3-4,12-13H2,1-2H3,(H,21,22,25)/b23-20-
• InChIKey: DUTSKCLXUDZNSS-ATJXCDBQSA-N
• XLogP: 3.16
• TPSA: 80.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135720265) is N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)/N=c2\sccn2Cc2ccc(C)cc2)n1.

What is the InChIKey of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is DUTSKCLXUDZNSS-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-3-4-16-11-17(25)22-19(21-16)28-13-18(26)23-20-24(9-10-27-20)12-15-7-5-14(2)6-8-15/h5-11H,3-4,12-13H2,1-2H3,(H,21,22,25)/b23-20-.

What are the key properties of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 414.56 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135720265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).