ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate

C24H25F3N4O6S — CID 131709349

IUPACethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)N(C)S(=O)(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C24H25F3N4O6S/c1-5-37-22(33)17-13-30(16-9-10-19-20(11-16)29(4)38(35,36)28(19)3)23(34)31(21(17)32)12-15-7-6-8-18(14(15)2)24(25,26)27/h6-11,17H,5,12-13H2,1-4H3
InChIKeyYJLLBASMGWHCBS-UHFFFAOYSA-N
MW554.55 g/mol
LogP3.29
Rot. Bonds5

About ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate

ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709349) has the molecular formula C24H25F3N4O6S and a molecular weight of 554.55 g/mol. Its IUPAC name is ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
PubChem CID131709349
Molecular FormulaC24H25F3N4O6S
Molecular Weight554.55 g/mol
Exact Mass554.14
IUPAC Nameethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)N(C)S(=O)(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C24H25F3N4O6S/c1-5-37-22(33)17-13-30(16-9-10-19-20(11-16)29(4)38(35,36)28(19)3)23(34)31(21(17)32)12-15-7-6-8-18(14(15)2)24(25,26)27/h6-11,17H,5,12-13H2,1-4H3
InChIKeyYJLLBASMGWHCBS-UHFFFAOYSA-N
XLogP3.29
TPSA107.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709349) is ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)N(C)S(=O)(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.
What is the InChIKey of ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
The InChIKey is YJLLBASMGWHCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O6S/c1-5-37-22(33)17-13-30(16-9-10-19-20(11-16)29(4)38(35,36)28(19)3)23(34)31(21(17)32)12-15-7-6-8-18(14(15)2)24(25,26)27/h6-11,17H,5,12-13H2,1-4H3.
What are the key properties of ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 554.55 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).