N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide

C27H22FN3O5S — CID 1421297

About N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide

N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide (PubChem CID 1421297) has the molecular formula C27H22FN3O5S and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
• PubChem CID: 1421297
• Molecular Formula: C27H22FN3O5S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.13
• IUPAC Name: N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
• SMILES: COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C27H22FN3O5S/c1-16(32)29-20-6-10-22(11-7-20)36-15-18-13-17(3-12-24(18)35-2)14-23-25(33)30-27(37)31(26(23)34)21-8-4-19(28)5-9-21/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,37)/b23-14-
• InChIKey: VEWDSCCFHHFZMY-UCQKPKSFSA-N
• XLogP: 4.20
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide?

The IUPAC name of N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide (CID 1421297) is N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide.

What is the SMILES notation for N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide?

The canonical SMILES for N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide is COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1.

What is the InChIKey of N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide?

The InChIKey is VEWDSCCFHHFZMY-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H22FN3O5S/c1-16(32)29-20-6-10-22(11-7-20)36-15-18-13-17(3-12-24(18)35-2)14-23-25(33)30-27(37)31(26(23)34)21-8-4-19(28)5-9-21/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,37)/b23-14-.

What are the key properties of N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide?

N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide has a molecular weight of 519.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide is sourced from PubChem (CID 1421297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).