2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

C23H24FN3O3S — CID 4046877

IUPAC2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESC=CCN1C(=O)CC(C(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1ccccc1F
InChIInChI=1S/C23H24FN3O3S/c1-3-13-27-21(28)15-20(31-23(27)26-19-8-6-5-7-18(19)24)22(29)25-16-9-11-17(12-10-16)30-14-4-2/h3,5-12,20H,1,4,13-15H2,2H3,(H,25,29)/b26-23-
InChIKeyOZIIZGGJKCBWAY-RWEWTDSWSA-N
MW441.53 g/mol
LogP4.76
Rot. Bonds8

About 2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 4046877) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
PubChem CID4046877
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESC=CCN1C(=O)CC(C(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1ccccc1F
InChIInChI=1S/C23H24FN3O3S/c1-3-13-27-21(28)15-20(31-23(27)26-19-8-6-5-7-18(19)24)22(29)25-16-9-11-17(12-10-16)30-14-4-2/h3,5-12,20H,1,4,13-15H2,2H3,(H,25,29)/b26-23-
InChIKeyOZIIZGGJKCBWAY-RWEWTDSWSA-N
XLogP4.76
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 5123263
(6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 40884637
3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4060932
3-benzyl-2-(4-chlorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4255653
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3819441
(6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 51388351
2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 5083392
N-(4-ethoxyphenyl)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139591
ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062633
N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 4607954
3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3143753
(6R)-2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 1128940

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 4046877) is 2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is C=CCN1C(=O)CC(C(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is OZIIZGGJKCBWAY-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-3-13-27-21(28)15-20(31-23(27)26-19-8-6-5-7-18(19)24)22(29)25-16-9-11-17(12-10-16)30-14-4-2/h3,5-12,20H,1,4,13-15H2,2H3,(H,25,29)/b26-23-.
What are the key properties of 2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4046877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).