N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide

C25H21ClN4O3S — CID 126238770

About N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide

N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide (PubChem CID 126238770) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide
• PubChem CID: 126238770
• Molecular Formula: C25H21ClN4O3S
• Molecular Weight: 492.99 g/mol
• Exact Mass: 492.10
• IUPAC Name: N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4Cl)C3=O)c2C)cc1
• InChI: InChI=1S/C25H21ClN4O3S/c1-14-12-17(15(2)29(14)19-10-8-18(9-11-19)27-16(3)31)13-20-23(32)28-25(34)30(24(20)33)22-7-5-4-6-21(22)26/h4-13H,1-3H3,(H,27,31)(H,28,32,34)/b20-13+
• InChIKey: RKHZNKZDRJWNAB-DEDYPNTBSA-N
• XLogP: 4.54
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.99
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide (CID 126238770) is N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4Cl)C3=O)c2C)cc1.

What is the InChIKey of N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

The InChIKey is RKHZNKZDRJWNAB-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-14-12-17(15(2)29(14)19-10-8-18(9-11-19)27-16(3)31)13-20-23(32)28-25(34)30(24(20)33)22-7-5-4-6-21(22)26/h4-13H,1-3H3,(H,27,31)(H,28,32,34)/b20-13+.

What are the key properties of N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide has a molecular weight of 492.99 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 126238770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).