tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate

C19H26FN5O4S — CID 138722352

IUPACtert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate
SMILESC=CCC1(c2ccccc2F)CS(=O)(=O)N(C)C(N(NN=C)C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C19H26FN5O4S/c1-7-12-19(14-10-8-9-11-15(14)20)13-30(27,28)24(6)16(22-19)25(23-21-5)17(26)29-18(2,3)4/h7-11,23H,1,5,12-13H2,2-4,6H3
InChIKeyHUWMEPKCVJZSQQ-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.59
Rot. Bonds5

About tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate

tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate (PubChem CID 138722352) has the molecular formula C19H26FN5O4S and a molecular weight of 439.51 g/mol. Its IUPAC name is tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate
PubChem CID138722352
Molecular FormulaC19H26FN5O4S
Molecular Weight439.51 g/mol
Exact Mass439.17
IUPAC Nametert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate
SMILESC=CCC1(c2ccccc2F)CS(=O)(=O)N(C)C(N(NN=C)C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C19H26FN5O4S/c1-7-12-19(14-10-8-9-11-15(14)20)13-30(27,28)24(6)16(22-19)25(23-21-5)17(26)29-18(2,3)4/h7-11,23H,1,5,12-13H2,2-4,6H3
InChIKeyHUWMEPKCVJZSQQ-UHFFFAOYSA-N
XLogP2.59
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate?
The IUPAC name of tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate (CID 138722352) is tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate?
The canonical SMILES for tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate is C=CCC1(c2ccccc2F)CS(=O)(=O)N(C)C(N(NN=C)C(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate?
The InChIKey is HUWMEPKCVJZSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O4S/c1-7-12-19(14-10-8-9-11-15(14)20)13-30(27,28)24(6)16(22-19)25(23-21-5)17(26)29-18(2,3)4/h7-11,23H,1,5,12-13H2,2-4,6H3.
What are the key properties of tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate?
tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate has a molecular weight of 439.51 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate is sourced from PubChem (CID 138722352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).