phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate

C33H33N9O5S — CID 20722541

About phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate

phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate (PubChem CID 20722541) has the molecular formula C33H33N9O5S and a molecular weight of 667.75 g/mol. Its IUPAC name is phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate.

Molecular Properties

• Compound Name: phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate
• PubChem CID: 20722541
• Molecular Formula: C33H33N9O5S
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.23
• IUPAC Name: phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate
• SMILES: CCN1C(/C(=N/c2ccc(N(C)C)cc2/N=C/Oc2ccccc2)C(=O)Nc2cc(NC(C)=O)ccc2C)=Nc2ncncc2S1(=O)=O
• InChI: InChI=1S/C33H33N9O5S/c1-6-42-32(40-31-29(48(42,45)46)18-34-19-35-31)30(33(44)39-27-16-23(37-22(3)43)13-12-21(27)2)38-26-15-14-24(41(4)5)17-28(26)36-20-47-25-10-8-7-9-11-25/h7-20H,6H2,1-5H3,(H,37,43)(H,39,44)/b36-20+,38-30-
• InChIKey: HJKNOUYFWIAARM-UGHPSYNOSA-N
• XLogP: 5.01
• TPSA: 170.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate?

The IUPAC name of phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate (CID 20722541) is phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate.

What is the SMILES notation for phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate?

The canonical SMILES for phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate is CCN1C(/C(=N/c2ccc(N(C)C)cc2/N=C/Oc2ccccc2)C(=O)Nc2cc(NC(C)=O)ccc2C)=Nc2ncncc2S1(=O)=O.

What is the InChIKey of phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate?

The InChIKey is HJKNOUYFWIAARM-UGHPSYNOSA-N. The full InChI is InChI=1S/C33H33N9O5S/c1-6-42-32(40-31-29(48(42,45)46)18-34-19-35-31)30(33(44)39-27-16-23(37-22(3)43)13-12-21(27)2)38-26-15-14-24(41(4)5)17-28(26)36-20-47-25-10-8-7-9-11-25/h7-20H,6H2,1-5H3,(H,37,43)(H,39,44)/b36-20+,38-30-.

What are the key properties of phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate?

phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate has a molecular weight of 667.75 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[2-[[2-(5-acetamido-2-methylanilino)-1-(2-ethyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-3-yl)-2-oxoethylidene]amino]-5-(dimethylamino)phenyl]methanimidate is sourced from PubChem (CID 20722541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).