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

C23H22ClF3N4O6S — CID 90013512

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

ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 90013512) has the molecular formula C23H22ClF3N4O6S and a molecular weight of 574.97 g/mol. Its IUPAC name is ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 90013512
• Molecular Formula: C23H22ClF3N4O6S
• Molecular Weight: 574.97 g/mol
• Exact Mass: 574.09
• IUPAC Name: ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)N(C)S(=O)(=O)N3C)C(=O)N(Cc2cccc(Cl)c2C(F)(F)F)C1=O
• InChI: InChI=1S/C23H22ClF3N4O6S/c1-4-37-21(33)15-12-30(14-8-9-17-18(10-14)29(3)38(35,36)28(17)2)22(34)31(20(15)32)11-13-6-5-7-16(24)19(13)23(25,26)27/h5-10,15H,4,11-12H2,1-3H3
• InChIKey: ICOKOGPFORKGMF-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 107.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.97
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 90013512) is ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

What is the SMILES notation for ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)N(C)S(=O)(=O)N3C)C(=O)N(Cc2cccc(Cl)c2C(F)(F)F)C1=O.

What is the InChIKey of ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The InChIKey is ICOKOGPFORKGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O6S/c1-4-37-21(33)15-12-30(14-8-9-17-18(10-14)29(3)38(35,36)28(17)2)22(34)31(20(15)32)11-13-6-5-7-16(24)19(13)23(25,26)27/h5-10,15H,4,11-12H2,1-3H3.

What are the key properties of ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 574.97 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 90013512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).