methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C21H18ClF2N3O5S — CID 1039402

IUPACmethyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)cc1
InChIInChI=1S/C21H18ClF2N3O5S/c1-27-17(28)11-16(18(29)25-13-5-3-12(4-6-13)19(30)31-2)33-20(27)26-14-7-9-15(10-8-14)32-21(22,23)24/h3-10,16H,11H2,1-2H3,(H,25,29)/b26-20-/t16-/m1/s1
InChIKeyJBQCDGFNZKRMIC-DEZIIBQTSA-N
MW497.91 g/mol
LogP4.23
Rot. Bonds6

About methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 1039402) has the molecular formula C21H18ClF2N3O5S and a molecular weight of 497.91 g/mol. Its IUPAC name is methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID1039402
Molecular FormulaC21H18ClF2N3O5S
Molecular Weight497.91 g/mol
Exact Mass497.06
IUPAC Namemethyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)cc1
InChIInChI=1S/C21H18ClF2N3O5S/c1-27-17(28)11-16(18(29)25-13-5-3-12(4-6-13)19(30)31-2)33-20(27)26-14-7-9-15(10-8-14)32-21(22,23)24/h3-10,16H,11H2,1-2H3,(H,25,29)/b26-20-/t16-/m1/s1
InChIKeyJBQCDGFNZKRMIC-DEZIIBQTSA-N
XLogP4.23
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039387
methyl 4-[[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4089654
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3139953
(6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 40842008
4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 40971447
methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4183775
N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3523859
methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1114434
(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1043728
2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4031930
methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25322788
2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3453002

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 1039402) is methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)cc1.
What is the InChIKey of methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is JBQCDGFNZKRMIC-DEZIIBQTSA-N. The full InChI is InChI=1S/C21H18ClF2N3O5S/c1-27-17(28)11-16(18(29)25-13-5-3-12(4-6-13)19(30)31-2)33-20(27)26-14-7-9-15(10-8-14)32-21(22,23)24/h3-10,16H,11H2,1-2H3,(H,25,29)/b26-20-/t16-/m1/s1.
What are the key properties of methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 497.91 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 1039402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).