2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C20H18FN3O4S — CID 2998018

IUPAC2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18FN3O4S/c1-2-24-18(25)10-17(19(26)22-13-5-3-12(21)4-6-13)29-20(24)23-14-7-8-15-16(9-14)28-11-27-15/h3-9,17H,2,10-11H2,1H3,(H,22,26)/b23-20+
InChIKeyJLXARJZNFFGUJA-BSYVCWPDSA-N
MW415.45 g/mol
LogP3.53
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 2998018) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID2998018
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18FN3O4S/c1-2-24-18(25)10-17(19(26)22-13-5-3-12(21)4-6-13)29-20(24)23-14-7-8-15-16(9-14)28-11-27-15/h3-9,17H,2,10-11H2,1H3,(H,22,26)/b23-20+
InChIKeyJLXARJZNFFGUJA-BSYVCWPDSA-N
XLogP3.53
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 2998018) is 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is JLXARJZNFFGUJA-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-2-24-18(25)10-17(19(26)22-13-5-3-12(21)4-6-13)29-20(24)23-14-7-8-15-16(9-14)28-11-27-15/h3-9,17H,2,10-11H2,1H3,(H,22,26)/b23-20+.
What are the key properties of 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 2998018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).