tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate

C26H27N3O6S — CID 91245355

About tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate

tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate (PubChem CID 91245355) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
• PubChem CID: 91245355
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
• SMILES: C=CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NC(=O)OC(C)(C)C)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C26H27N3O6S/c1-6-13-26(5)17-10-8-7-9-16(17)21(30)20(22(26)31)23-28-18-12-11-15(14-19(18)36(33,34)29-23)27-24(32)35-25(2,3)4/h6-12,14,20H,1,13H2,2-5H3,(H,27,32)(H,28,29)
• InChIKey: HCESRCHRTHZOCU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 131.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate (CID 91245355) is tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate is C=CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NC(=O)OC(C)(C)C)ccc3N2)C(=O)c2ccccc21.

What is the InChIKey of tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate?

The InChIKey is HCESRCHRTHZOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-6-13-26(5)17-10-8-7-9-16(17)21(30)20(22(26)31)23-28-18-12-11-15(14-19(18)36(33,34)29-23)27-24(32)35-25(2,3)4/h6-12,14,20H,1,13H2,2-5H3,(H,27,32)(H,28,29).

What are the key properties of tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate?

tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate has a molecular weight of 509.58 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate is sourced from PubChem (CID 91245355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).