3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C20H18FN3O4S — CID 648556

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C20H18FN3O4S/c1-22-19(26)17-9-18(25)24(10-12-2-7-15-16(8-12)28-11-27-15)20(29-17)23-14-5-3-13(21)4-6-14/h2-8,17H,9-11H2,1H3,(H,22,26)/b23-20-
InChIKeyCFQHWPNPVPDKNP-ATJXCDBQSA-N
MW415.45 g/mol
LogP2.82
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 648556) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID648556
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C20H18FN3O4S/c1-22-19(26)17-9-18(25)24(10-12-2-7-15-16(8-12)28-11-27-15)20(29-17)23-14-5-3-13(21)4-6-14/h2-8,17H,9-11H2,1H3,(H,22,26)/b23-20-
InChIKeyCFQHWPNPVPDKNP-ATJXCDBQSA-N
XLogP2.82
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 ≤ 52.82
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 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 648556) is 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is CFQHWPNPVPDKNP-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-22-19(26)17-9-18(25)24(10-12-2-7-15-16(8-12)28-11-27-15)20(29-17)23-14-5-3-13(21)4-6-14/h2-8,17H,9-11H2,1H3,(H,22,26)/b23-20-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 648556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).