(6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid

C19H15ClF2N2O4S — CID 1239656

IUPAC(6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1
InChIInChI=1S/C19H15ClF2N2O4S/c20-19(21,22)28-14-8-6-13(7-9-14)23-18-24(11-12-4-2-1-3-5-12)16(25)10-15(29-18)17(26)27/h1-9,15H,10-11H2,(H,26,27)/b23-18-/t15-/m0/s1
InChIKeyBWTNYAHKVFPNFC-ACNSNUFOSA-N
MW440.86 g/mol
LogP4.46
Rot. Bonds6

About (6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid

(6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 1239656) has the molecular formula C19H15ClF2N2O4S and a molecular weight of 440.86 g/mol. Its IUPAC name is (6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID1239656
Molecular FormulaC19H15ClF2N2O4S
Molecular Weight440.86 g/mol
Exact Mass440.04
IUPAC Name(6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1
InChIInChI=1S/C19H15ClF2N2O4S/c20-19(21,22)28-14-8-6-13(7-9-14)23-18-24(11-12-4-2-1-3-5-12)16(25)10-15(29-18)17(26)27/h1-9,15H,10-11H2,(H,26,27)/b23-18-/t15-/m0/s1
InChIKeyBWTNYAHKVFPNFC-ACNSNUFOSA-N
XLogP4.46
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid
CID 1255320
2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid
CID 5113793
2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 3968297
(6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 1420084
(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 98056794
4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 40971447
(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid
CID 1212213
(6S)-3-benzyl-N-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 7025917
(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 92905527
(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 42588424
2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 5060945
N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3993155

Frequently Asked Questions

What is the IUPAC name of (6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 1239656) is (6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1.
What is the InChIKey of (6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is BWTNYAHKVFPNFC-ACNSNUFOSA-N. The full InChI is InChI=1S/C19H15ClF2N2O4S/c20-19(21,22)28-14-8-6-13(7-9-14)23-18-24(11-12-4-2-1-3-5-12)16(25)10-15(29-18)17(26)27/h1-9,15H,10-11H2,(H,26,27)/b23-18-/t15-/m0/s1.
What are the key properties of (6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
(6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 440.86 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 1239656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).