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

C21H20ClN3O3S — CID 1239798

IUPAC(6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
SMILESC=CCN1C(=O)C[C@H](C(=O)Nc2ccccc2OC)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-3-12-25-19(26)13-18(20(27)24-16-6-4-5-7-17(16)28-2)29-21(25)23-15-10-8-14(22)9-11-15/h3-11,18H,1,12-13H2,2H3,(H,24,27)/b23-21-/t18-/m1/s1
InChIKeyMXZAVQCZTCYQAM-GLEDVZQVSA-N
MW429.93 g/mol
LogP4.49
Rot. Bonds6

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

(6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide (PubChem CID 1239798) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is (6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
PubChem CID1239798
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name(6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
SMILESC=CCN1C(=O)C[C@H](C(=O)Nc2ccccc2OC)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-3-12-25-19(26)13-18(20(27)24-16-6-4-5-7-17(16)28-2)29-21(25)23-15-10-8-14(22)9-11-15/h3-11,18H,1,12-13H2,2H3,(H,24,27)/b23-21-/t18-/m1/s1
InChIKeyMXZAVQCZTCYQAM-GLEDVZQVSA-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

3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3447000
N-(4-chlorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 4607954
3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3260568
2-(4-bromophenyl)imino-3-ethyl-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140027
N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5060221
N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 5240890
(6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847623
(6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 98121433
N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4198504
(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 27904969
2-[(5S)-2-(4-ethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 8715924
(6S)-2-(2-fluorophenyl)imino-N-(2-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 40938604

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide (CID 1239798) is (6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide is C=CCN1C(=O)C[C@H](C(=O)Nc2ccccc2OC)S/C1=N\c1ccc(Cl)cc1.
What is the InChIKey of (6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
The InChIKey is MXZAVQCZTCYQAM-GLEDVZQVSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-3-12-25-19(26)13-18(20(27)24-16-6-4-5-7-17(16)28-2)29-21(25)23-15-10-8-14(22)9-11-15/h3-11,18H,1,12-13H2,2H3,(H,24,27)/b23-21-/t18-/m1/s1.
What are the key properties of (6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide?
(6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-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 (6R)-2-(4-chlorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1239798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).