(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C20H17ClF3N3O3S — CID 1419916

IUPAC(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C20H17ClF3N3O3S/c1-27-17(28)10-16(18(29)25-11-3-6-13(30-2)7-4-11)31-19(27)26-12-5-8-15(21)14(9-12)20(22,23)24/h3-9,16H,10H2,1-2H3,(H,25,29)/b26-19-/t16-/m0/s1
InChIKeyYHFINHZEAGCZDF-LAJDHHRJSA-N
MW471.89 g/mol
LogP4.96
Rot. Bonds4

About (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1419916) has the molecular formula C20H17ClF3N3O3S and a molecular weight of 471.89 g/mol. Its IUPAC name is (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1419916
Molecular FormulaC20H17ClF3N3O3S
Molecular Weight471.89 g/mol
Exact Mass471.06
IUPAC Name(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C20H17ClF3N3O3S/c1-27-17(28)10-16(18(29)25-11-3-6-13(30-2)7-4-11)31-19(27)26-12-5-8-15(21)14(9-12)20(22,23)24/h3-9,16H,10H2,1-2H3,(H,25,29)/b26-19-/t16-/m0/s1
InChIKeyYHFINHZEAGCZDF-LAJDHHRJSA-N
XLogP4.96
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Methoxyphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871297
(2Z)-N-ethyl-3-(4-fluorobenzyl)-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 649352
(2Z)-3-benzyl-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661505
(2Z)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139951
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide
CID 24980498
2-[(4-ethylphenyl)amino]-N-(4-methoxyphenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135398935
N-(4-chlorophenyl)-2-[(4-methoxybenzyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135401766
2-[(4-Methoxyphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871315
2-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24978900
(2Z)-3-{4-[chloro(difluoro)methoxy]phenyl}-N-(2-chlorophenyl)-2-(methylimino)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3917428
N-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 7246384
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl)acetamide
CID 16279734

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 1419916) is (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1.
What is the InChIKey of (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is YHFINHZEAGCZDF-LAJDHHRJSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S/c1-27-17(28)10-16(18(29)25-11-3-6-13(30-2)7-4-11)31-19(27)26-12-5-8-15(21)14(9-12)20(22,23)24/h3-9,16H,10H2,1-2H3,(H,25,29)/b26-19-/t16-/m0/s1.
What are the key properties of (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 471.89 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1419916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).