methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid

C106H128Cl4F8N12O18S5Si2 — CID 158734386

IUPACmethane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid
SMILESC.COC(=O)C1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.COC(=O)C1C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.COC(=O)[C@@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S1.COC(=O)[C@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S1.O=S(=O)(O)O
InChIInChI=1S/C32H42ClF2N3O5SSi.C31H40ClF2N3O5SSi.2C21H20ClF2N3O2S.CH4.H2O4S/c1-30(2,3)43-29(40)38(20-42-14-15-45(7,8)9)28-37-31(4,19-32(5,44-28)27(39)41-6)23-16-21(10-12-24(23)34)17-25(35)26-13-11-22(33)18-36-26;1-30(2,3)42-29(39)37(19-41-13-14-44(6,7)8)28-36-31(4,17-26(43-28)27(38)40-5)22-15-20(9-11-23(22)33)16-24(34)25-12-10-21(32)18-35-25;2*1-20(11-21(2,18(28)29-3)30-19(25)27-20)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(22)10-26-17;;1-5(2,3)4/h10-13,16-18H,14-15,19-20H2,1-9H3;9-12,15-16,18,26H,13-14,17,19H2,1-8H3;2*4-10H,11H2,1-3H3,(H2,25,27);1H4;(H2,1,2,3,4)/b25-17-;24-16-;2*16-9-;;/t31-,32?;26?,31-;20-,21+;20-,21-;;/m0000../s1
InChIKeyXFNVHICZRZMSOG-UNRBNLFMSA-N
MW2368.56 g/mol
LogP26.54
Rot. Bonds26

About methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid

methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid (PubChem CID 158734386) has the molecular formula C106H128Cl4F8N12O18S5Si2 and a molecular weight of 2368.56 g/mol. Its IUPAC name is methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid.

Molecular Properties

Compound Namemethane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid
PubChem CID158734386
Molecular FormulaC106H128Cl4F8N12O18S5Si2
Molecular Weight2368.56 g/mol
Exact Mass2364.62
IUPAC Namemethane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid
SMILESC.COC(=O)C1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.COC(=O)C1C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.COC(=O)[C@@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S1.COC(=O)[C@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S1.O=S(=O)(O)O
InChIInChI=1S/C32H42ClF2N3O5SSi.C31H40ClF2N3O5SSi.2C21H20ClF2N3O2S.CH4.H2O4S/c1-30(2,3)43-29(40)38(20-42-14-15-45(7,8)9)28-37-31(4,19-32(5,44-28)27(39)41-6)23-16-21(10-12-24(23)34)17-25(35)26-13-11-22(33)18-36-26;1-30(2,3)42-29(39)37(19-41-13-14-44(6,7)8)28-36-31(4,17-26(43-28)27(38)40-5)22-15-20(9-11-23(22)33)16-24(34)25-12-10-21(32)18-35-25;2*1-20(11-21(2,18(28)29-3)30-19(25)27-20)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(22)10-26-17;;1-5(2,3)4/h10-13,16-18H,14-15,19-20H2,1-9H3;9-12,15-16,18,26H,13-14,17,19H2,1-8H3;2*4-10H,11H2,1-3H3,(H2,25,27);1H4;(H2,1,2,3,4)/b25-17-;24-16-;2*16-9-;;/t31-,32?;26?,31-;20-,21+;20-,21-;;/m0000../s1
InChIKeyXFNVHICZRZMSOG-UNRBNLFMSA-N
XLogP26.54
TPSA410.38 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002368.56
LogP ≤ 526.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid with MolForge

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Launch Full Analysis

Related Compounds

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 162039343
methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 140892563
(1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 140892565
dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol
CID 161075171
methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 160729277
methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 140892467
1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone;tert-butyl N-[(1S,5S,6S)-1-acetyl-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;ethanol
CID 161032477
tert-butyl N-[(1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-(methylcarbamoyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 140892483
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane
CID 158941122
tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 158242045
dicesium;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-1-(dimethylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;but-2-yn-1-ol;hydride;oxido formate
CID 159181899
tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 131746149

Frequently Asked Questions

What is the IUPAC name of methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid?
The IUPAC name of methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid (CID 158734386) is methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid.
What is the SMILES notation for methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid?
The canonical SMILES for methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid is C.COC(=O)C1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.COC(=O)C1C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.COC(=O)[C@@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S1.COC(=O)[C@]1(C)C[C@@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S1.O=S(=O)(O)O.
What is the InChIKey of methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid?
The InChIKey is XFNVHICZRZMSOG-UNRBNLFMSA-N. The full InChI is InChI=1S/C32H42ClF2N3O5SSi.C31H40ClF2N3O5SSi.2C21H20ClF2N3O2S.CH4.H2O4S/c1-30(2,3)43-29(40)38(20-42-14-15-45(7,8)9)28-37-31(4,19-32(5,44-28)27(39)41-6)23-16-21(10-12-24(23)34)17-25(35)26-13-11-22(33)18-36-26;1-30(2,3)42-29(39)37(19-41-13-14-44(6,7)8)28-36-31(4,17-26(43-28)27(38)40-5)22-15-20(9-11-23(22)33)16-24(34)25-12-10-21(32)18-35-25;2*1-20(11-21(2,18(28)29-3)30-19(25)27-20)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(22)10-26-17;;1-5(2,3)4/h10-13,16-18H,14-15,19-20H2,1-9H3;9-12,15-16,18,26H,13-14,17,19H2,1-8H3;2*4-10H,11H2,1-3H3,(H2,25,27);1H4;(H2,1,2,3,4)/b25-17-;24-16-;2*16-9-;;/t31-,32?;26?,31-;20-,21+;20-,21-;;/m0000../s1.
What are the key properties of methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid?
methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid has a molecular weight of 2368.56 g/mol, XLogP of 26.54, 26 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid is sourced from PubChem (CID 158734386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).