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

C22H22FN3O3S — CID 5123263

IUPACN-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
SMILESC=CCN1C(=O)CC(C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3S/c1-3-13-26-20(27)14-19(30-22(26)25-17-7-5-15(23)6-8-17)21(28)24-16-9-11-18(12-10-16)29-4-2/h3,5-12,19H,1,4,13-14H2,2H3,(H,24,28)/b25-22-
InChIKeyPTHJOUVCLUOWAN-LVWGJNHUSA-N
MW427.50 g/mol
LogP4.37
Rot. Bonds7

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

N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide (PubChem CID 5123263) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
PubChem CID5123263
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC NameN-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
SMILESC=CCN1C(=O)CC(C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3S/c1-3-13-26-20(27)14-19(30-22(26)25-17-7-5-15(23)6-8-17)21(28)24-16-9-11-18(12-10-16)29-4-2/h3,5-12,19H,1,4,13-14H2,2H3,(H,24,28)/b25-22-
InChIKeyPTHJOUVCLUOWAN-LVWGJNHUSA-N
XLogP4.37
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.37
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

(6R)-N-(4-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 51388351
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 3638157
2-(2-fluorophenyl)imino-4-oxo-3-prop-2-enyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4046877
N-(4-ethoxyphenyl)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139591
(6R)-2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 1128940
(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1130064
(6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 40884637
(6S)-N-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41066965
3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4060932
ethyl 4-[[3-ethyl-6-[(4-fluorophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4618409
3-benzyl-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4275024
(6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41244933

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide (CID 5123263) is N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide is C=CCN1C(=O)CC(C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The InChIKey is PTHJOUVCLUOWAN-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-3-13-26-20(27)14-19(30-22(26)25-17-7-5-15(23)6-8-17)21(28)24-16-9-11-18(12-10-16)29-4-2/h3,5-12,19H,1,4,13-14H2,2H3,(H,24,28)/b25-22-.
What are the key properties of N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5123263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).