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

C21H20ClN3O3S — CID 4607954

IUPACN-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
SMILESC=CCN1C(=O)CC(C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cccc(OC)c1
InChIInChI=1S/C21H20ClN3O3S/c1-3-11-25-19(26)13-18(20(27)23-15-9-7-14(22)8-10-15)29-21(25)24-16-5-4-6-17(12-16)28-2/h3-10,12,18H,1,11,13H2,2H3,(H,23,27)/b24-21-
InChIKeyFBCBGTCORROXKC-FLFQWRMESA-N
MW429.93 g/mol
LogP4.49
Rot. Bonds6

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

N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide (PubChem CID 4607954) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
PubChem CID4607954
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC NameN-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
SMILESC=CCN1C(=O)CC(C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cccc(OC)c1
InChIInChI=1S/C21H20ClN3O3S/c1-3-11-25-19(26)13-18(20(27)23-15-9-7-14(22)8-10-15)29-21(25)24-16-5-4-6-17(12-16)28-2/h3-10,12,18H,1,11,13H2,2H3,(H,23,27)/b24-21-
InChIKeyFBCBGTCORROXKC-FLFQWRMESA-N
XLogP4.49
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.49
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

2-(3-methoxyphenyl)imino-N-(3-methylphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 4685143
N-(3,5-dichlorophenyl)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4142638
3-ethyl-N-(4-methoxyphenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5058795
2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4276489
(6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 1239798
3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4183045
(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1213047
(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 27904969
(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-ethyl-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 25305939
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 5123263
(6R)-N-(4-bromophenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114350
4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3139939

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide (CID 4607954) is N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide is C=CCN1C(=O)CC(C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cccc(OC)c1.
What is the InChIKey of N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The InChIKey is FBCBGTCORROXKC-FLFQWRMESA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-3-11-25-19(26)13-18(20(27)23-15-9-7-14(22)8-10-15)29-21(25)24-16-5-4-6-17(12-16)28-2/h3-10,12,18H,1,11,13H2,2H3,(H,23,27)/b24-21-.
What are the key properties of N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide has a molecular weight of 429.93 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4607954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).