4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C99H116F2N14O29S5 — CID 157063424

About 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 157063424) has the molecular formula C99H116F2N14O29S5 and a molecular weight of 2164.42 g/mol. Its IUPAC name is 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
• PubChem CID: 157063424
• Molecular Formula: C99H116F2N14O29S5
• Molecular Weight: 2164.42 g/mol
• Exact Mass: 2162.66
• IUPAC Name: 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCS(=O)(=O)CC1C(=O)O.COC(=O)C1CS(=O)(=O)CCN1C(=O)OC(C)(C)C.COc1nc2ccccc2cc1-c1cnc(C2CS(=O)(=O)CCN2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CS(=O)(=O)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.COc1nc2ccccc2cc1C(=O)COC(=O)C1CS(=O)(=O)CCN1C(=O)OC(C)(C)C.Cc1[nH]c2ccc(F)cc2c1CC(=O)O
• InChI: InChI=1S/C28H26FN5O4S.C22H26N2O8S.C17H18N4O3S.C11H10FNO2.C11H19NO6S.C10H17NO6S/c1-16-19(20-12-18(29)7-8-23(20)31-16)13-26(35)34-9-10-39(36,37)15-25(34)27-30-14-24(32-27)21-11-17-5-3-4-6-22(17)33-28(21)38-2;1-22(2,3)32-21(27)24-9-10-33(28,29)13-17(24)20(26)31-12-18(25)15-11-14-7-5-6-8-16(14)23-19(15)30-4;1-24-17-12(8-11-4-2-3-5-13(11)21-17)14-9-19-16(20-14)15-10-25(22,23)7-6-18-15;1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6;1-11(2,3)18-10(14)12-5-6-19(15,16)7-8(12)9(13)17-4;1-10(2,3)17-9(14)11-4-5-18(15,16)6-7(11)8(12)13/h3-8,11-12,14,25,31H,9-10,13,15H2,1-2H3,(H,30,32);5-8,11,17H,9-10,12-13H2,1-4H3;2-5,8-9,15,18H,6-7,10H2,1H3,(H,19,20);2-4,13H,5H2,1H3,(H,14,15);8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: ABPASORZBTYGCV-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 591.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 17
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2164.42
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

The IUPAC name of 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 157063424) is 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

What is the SMILES notation for 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

The canonical SMILES for 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is CC(C)(C)OC(=O)N1CCS(=O)(=O)CC1C(=O)O.COC(=O)C1CS(=O)(=O)CCN1C(=O)OC(C)(C)C.COc1nc2ccccc2cc1-c1cnc(C2CS(=O)(=O)CCN2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CS(=O)(=O)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.COc1nc2ccccc2cc1C(=O)COC(=O)C1CS(=O)(=O)CCN1C(=O)OC(C)(C)C.Cc1[nH]c2ccc(F)cc2c1CC(=O)O.

What is the InChIKey of 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

The InChIKey is ABPASORZBTYGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4S.C22H26N2O8S.C17H18N4O3S.C11H10FNO2.C11H19NO6S.C10H17NO6S/c1-16-19(20-12-18(29)7-8-23(20)31-16)13-26(35)34-9-10-39(36,37)15-25(34)27-30-14-24(32-27)21-11-17-5-3-4-6-22(17)33-28(21)38-2;1-22(2,3)32-21(27)24-9-10-33(28,29)13-17(24)20(26)31-12-18(25)15-11-14-7-5-6-8-16(14)23-19(15)30-4;1-24-17-12(8-11-4-2-3-5-13(11)21-17)14-9-19-16(20-14)15-10-25(22,23)7-6-18-15;1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6;1-11(2,3)18-10(14)12-5-6-19(15,16)7-8(12)9(13)17-4;1-10(2,3)17-9(14)11-4-5-18(15,16)6-7(11)8(12)13/h3-8,11-12,14,25,31H,9-10,13,15H2,1-2H3,(H,30,32);5-8,11,17H,9-10,12-13H2,1-4H3;2-5,8-9,15,18H,6-7,10H2,1H3,(H,19,20);2-4,13H,5H2,1H3,(H,14,15);8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13).

What are the key properties of 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 2164.42 g/mol, XLogP of 10.34, 17 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 3-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;4-O-tert-butyl 3-O-methyl 1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanone;3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1,1-dioxide;4-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 157063424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).