4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate

C131H120F6N16O28S4 — CID 167610994

About 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate

4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate (PubChem CID 167610994) has the molecular formula C131H120F6N16O28S4 and a molecular weight of 2608.74 g/mol. Its IUPAC name is 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate.

Molecular Properties

• Compound Name: 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate
• PubChem CID: 167610994
• Molecular Formula: C131H120F6N16O28S4
• Molecular Weight: 2608.74 g/mol
• Exact Mass: 2606.72
• IUPAC Name: 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate
• SMILES: CCOC(=O)C=O.CCOC(=O)c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)c(F)cc2n1.CCOC(=O)c1cc(C(=O)O)c2cc(OCc3nc4ccccc4s3)c(F)cc2n1.CCOC(=O)c1cc(C(=O)OC)c2cc(O)c(F)cc2n1.COC(=O)C(C)=O.Nc1ccc(O)c(F)c1.O=C(O)c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)c(F)cc2n1.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)c(F)cc2n1)N1CCC(n2cccn2)CC1
• InChI: InChI=1S/C32H31FN6O3S.C26H24FN3O4S.C24H20FN3O4S.C21H15FN2O5S.C14H12FNO5.C6H6FNO.2C4H6O3/c33-24-19-26-22(18-28(24)42-20-30-36-25-7-2-3-8-29(25)43-30)23(31(40)37-12-4-1-5-13-37)17-27(35-26)32(41)38-15-9-21(10-16-38)39-14-6-11-34-39;1-2-33-26(32)21-12-17(25(31)30-10-6-3-7-11-30)16-13-22(18(27)14-20(16)28-21)34-15-24-29-19-8-4-5-9-23(19)35-24;25-16-12-18-14(11-20(16)32-13-22-27-17-6-2-3-7-21(17)33-22)15(10-19(26-18)24(30)31)23(29)28-8-4-1-5-9-28;1-2-28-21(27)16-7-12(20(25)26)11-8-17(13(22)9-15(11)23-16)29-10-19-24-14-5-3-4-6-18(14)30-19;1-3-21-14(19)11-4-8(13(18)20-2)7-5-12(17)9(15)6-10(7)16-11;7-5-3-4(8)1-2-6(5)9;1-3(5)4(6)7-2;1-2-7-4(6)3-5/h2-3,6-8,11,14,17-19,21H,1,4-5,9-10,12-13,15-16,20H2;4-5,8-9,12-14H,2-3,6-7,10-11,15H2,1H3;2-3,6-7,10-12H,1,4-5,8-9,13H2,(H,30,31);3-9H,2,10H2,1H3,(H,25,26);4-6,17H,3H2,1-2H3;1-3,9H,8H2;1-2H3;3H,2H2,1H3
• InChIKey: LAVQWGSYOXYNKJ-UHFFFAOYSA-N
• XLogP: 23.21
• TPSA: 585.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 29
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2608.74
LogP ≤ 5	23.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate?

The IUPAC name of 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate (CID 167610994) is 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate.

What is the SMILES notation for 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate?

The canonical SMILES for 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate is CCOC(=O)C=O.CCOC(=O)c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)c(F)cc2n1.CCOC(=O)c1cc(C(=O)O)c2cc(OCc3nc4ccccc4s3)c(F)cc2n1.CCOC(=O)c1cc(C(=O)OC)c2cc(O)c(F)cc2n1.COC(=O)C(C)=O.Nc1ccc(O)c(F)c1.O=C(O)c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)c(F)cc2n1.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)c(F)cc2n1)N1CCC(n2cccn2)CC1.

What is the InChIKey of 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate?

The InChIKey is LAVQWGSYOXYNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3S.C26H24FN3O4S.C24H20FN3O4S.C21H15FN2O5S.C14H12FNO5.C6H6FNO.2C4H6O3/c33-24-19-26-22(18-28(24)42-20-30-36-25-7-2-3-8-29(25)43-30)23(31(40)37-12-4-1-5-13-37)17-27(35-26)32(41)38-15-9-21(10-16-38)39-14-6-11-34-39;1-2-33-26(32)21-12-17(25(31)30-10-6-3-7-11-30)16-13-22(18(27)14-20(16)28-21)34-15-24-29-19-8-4-5-9-23(19)35-24;25-16-12-18-14(11-20(16)32-13-22-27-17-6-2-3-7-21(17)33-22)15(10-19(26-18)24(30)31)23(29)28-8-4-1-5-9-28;1-2-28-21(27)16-7-12(20(25)26)11-8-17(13(22)9-15(11)23-16)29-10-19-24-14-5-3-4-6-18(14)30-19;1-3-21-14(19)11-4-8(13(18)20-2)7-5-12(17)9(15)6-10(7)16-11;7-5-3-4(8)1-2-6(5)9;1-3(5)4(6)7-2;1-2-7-4(6)3-5/h2-3,6-8,11,14,17-19,21H,1,4-5,9-10,12-13,15-16,20H2;4-5,8-9,12-14H,2-3,6-7,10-11,15H2,1H3;2-3,6-7,10-12H,1,4-5,8-9,13H2,(H,30,31);3-9H,2,10H2,1H3,(H,25,26);4-6,17H,3H2,1-2H3;1-3,9H,8H2;1-2H3;3H,2H2,1H3.

What are the key properties of 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate?

4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate has a molecular weight of 2608.74 g/mol, XLogP of 23.21, 29 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate is sourced from PubChem (CID 167610994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).