N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

C25H16Br2ClN3O4S — CID 126264884

About N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126264884) has the molecular formula C25H16Br2ClN3O4S and a molecular weight of 649.75 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126264884
• Molecular Formula: C25H16Br2ClN3O4S
• Molecular Weight: 649.75 g/mol
• Exact Mass: 646.89
• IUPAC Name: N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• SMILES: O=C(COc1c(Br)cc(Br)cc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O)Nc1ccccc1Cl
• InChI: InChI=1S/C25H16Br2ClN3O4S/c26-15-10-14(11-17-23(33)30-25(36)31(24(17)34)16-6-2-1-3-7-16)22(18(27)12-15)35-13-21(32)29-20-9-5-4-8-19(20)28/h1-12H,13H2,(H,29,32)(H,30,33,36)/b17-11-
• InChIKey: ZKZNBPMCSLSBNE-BOPFTXTBSA-N
• XLogP: 5.71
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	5.71
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': '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-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 126264884) is N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1c(Br)cc(Br)cc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O)Nc1ccccc1Cl.

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

The InChIKey is ZKZNBPMCSLSBNE-BOPFTXTBSA-N. The full InChI is InChI=1S/C25H16Br2ClN3O4S/c26-15-10-14(11-17-23(33)30-25(36)31(24(17)34)16-6-2-1-3-7-16)22(18(27)12-15)35-13-21(32)29-20-9-5-4-8-19(20)28/h1-12H,13H2,(H,29,32)(H,30,33,36)/b17-11-.

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

N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 649.75 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126264884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).