tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate

C21H30FN5O5S — CID 138722318

IUPACtert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate
SMILESC=NNN(C(=O)OC(C)(C)C)C1=NC2(c3ccccc3F)CCC(OC)CC2S(=O)(=O)N1C
InChIInChI=1S/C21H30FN5O5S/c1-20(2,3)32-19(28)27(25-23-4)18-24-21(15-9-7-8-10-16(15)22)12-11-14(31-6)13-17(21)33(29,30)26(18)5/h7-10,14,17,25H,4,11-13H2,1-3,5-6H3
InChIKeyFQOVLNHBUYMDOW-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.58
Rot. Bonds4

About tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate

tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate (PubChem CID 138722318) has the molecular formula C21H30FN5O5S and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate
PubChem CID138722318
Molecular FormulaC21H30FN5O5S
Molecular Weight483.57 g/mol
Exact Mass483.20
IUPAC Nametert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate
SMILESC=NNN(C(=O)OC(C)(C)C)C1=NC2(c3ccccc3F)CCC(OC)CC2S(=O)(=O)N1C
InChIInChI=1S/C21H30FN5O5S/c1-20(2,3)32-19(28)27(25-23-4)18-24-21(15-9-7-8-10-16(15)22)12-11-14(31-6)13-17(21)33(29,30)26(18)5/h7-10,14,17,25H,4,11-13H2,1-3,5-6H3
InChIKeyFQOVLNHBUYMDOW-UHFFFAOYSA-N
XLogP2.58
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate?
The IUPAC name of tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate (CID 138722318) is tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate.
What is the SMILES notation for tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate?
The canonical SMILES for tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate is C=NNN(C(=O)OC(C)(C)C)C1=NC2(c3ccccc3F)CCC(OC)CC2S(=O)(=O)N1C.
What is the InChIKey of tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate?
The InChIKey is FQOVLNHBUYMDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O5S/c1-20(2,3)32-19(28)27(25-23-4)18-24-21(15-9-7-8-10-16(15)22)12-11-14(31-6)13-17(21)33(29,30)26(18)5/h7-10,14,17,25H,4,11-13H2,1-3,5-6H3.
What are the key properties of tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate?
tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate has a molecular weight of 483.57 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate is sourced from PubChem (CID 138722318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).