(6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C18H14Cl3N3O3S — CID 1039360

IUPAC(6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C18H14Cl3N3O3S/c1-24-15(25)8-14(17(27)22-10-4-2-9(19)3-5-10)28-18(24)23-11-6-12(20)16(26)13(21)7-11/h2-7,14,26H,8H2,1H3,(H,22,27)/b23-18-/t14-/m1/s1
InChIKeyYSDZEXPRUNKPRT-ZYNBKEAPSA-N
MW458.75 g/mol
LogP4.94
Rot. Bonds3

About (6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

(6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1039360) has the molecular formula C18H14Cl3N3O3S and a molecular weight of 458.75 g/mol. Its IUPAC name is (6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1039360
Molecular FormulaC18H14Cl3N3O3S
Molecular Weight458.75 g/mol
Exact Mass456.98
IUPAC Name(6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C18H14Cl3N3O3S/c1-24-15(25)8-14(17(27)22-10-4-2-9(19)3-5-10)28-18(24)23-11-6-12(20)16(26)13(21)7-11/h2-7,14,26H,8H2,1H3,(H,22,27)/b23-18-/t14-/m1/s1
InChIKeyYSDZEXPRUNKPRT-ZYNBKEAPSA-N
XLogP4.94
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.75
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1114434
2-(3,5-dichloro-4-hydroxyphenyl)imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4057517
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5006043
4-[[(6R)-2-(3,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1234737
2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139964
2-(3-chloro-4-methylphenyl)imino-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3352123
2-(3-chlorophenyl)imino-N-(4-iodophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4625413
4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1041612
(6S)-N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 7318148
(6R)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1419450
N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3523859
N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4061211

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 1039360) is (6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of (6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is YSDZEXPRUNKPRT-ZYNBKEAPSA-N. The full InChI is InChI=1S/C18H14Cl3N3O3S/c1-24-15(25)8-14(17(27)22-10-4-2-9(19)3-5-10)28-18(24)23-11-6-12(20)16(26)13(21)7-11/h2-7,14,26H,8H2,1H3,(H,22,27)/b23-18-/t14-/m1/s1.
What are the key properties of (6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
(6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 458.75 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1039360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).