2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane

C88H105FN12O9S3 — CID 160921352

About 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane

2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane (PubChem CID 160921352) has the molecular formula C88H105FN12O9S3 and a molecular weight of 1590.08 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane
• PubChem CID: 160921352
• Molecular Formula: C88H105FN12O9S3
• Molecular Weight: 1590.08 g/mol
• Exact Mass: 1588.73
• IUPAC Name: 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane
• SMILES: C.C.C.CCOC(=O)C(Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)Nc1nc2ccccc2s1.CCOC(=O)C(N)Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1.Fc1nc2ccccc2s1.O=C(O)C(Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)Nc1nc2ccccc2s1
• InChI: InChI=1S/C29H32N4O3S.C27H28N4O3S.C22H29N3O3.C7H4FNS.3CH4/c1-2-35-28(34)25(33-29-32-24-9-3-4-10-26(24)37-29)19-20-11-15-23(16-12-20)36-18-6-8-22-14-13-21-7-5-17-30-27(21)31-22;32-26(33)23(31-27-30-22-7-1-2-8-24(22)35-27)17-18-9-13-21(14-10-18)34-16-4-6-20-12-11-19-5-3-15-28-25(19)29-20;1-2-27-22(26)20(23)15-16-7-11-19(12-8-16)28-14-4-6-18-10-9-17-5-3-13-24-21(17)25-18;8-7-9-5-3-1-2-4-6(5)10-7;;;/h3-4,9-16,25H,2,5-8,17-19H2,1H3,(H,30,31)(H,32,33);1-2,7-14,23H,3-6,15-17H2,(H,28,29)(H,30,31)(H,32,33);7-12,20H,2-6,13-15,23H2,1H3,(H,24,25);1-4H;3*1H4
• InChIKey: SSBNUHSDEGJDMU-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 281.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1590.08
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane?

The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane (CID 160921352) is 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane is C.C.C.CCOC(=O)C(Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)Nc1nc2ccccc2s1.CCOC(=O)C(N)Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1.Fc1nc2ccccc2s1.O=C(O)C(Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)Nc1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane?

The InChIKey is SSBNUHSDEGJDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S.C27H28N4O3S.C22H29N3O3.C7H4FNS.3CH4/c1-2-35-28(34)25(33-29-32-24-9-3-4-10-26(24)37-29)19-20-11-15-23(16-12-20)36-18-6-8-22-14-13-21-7-5-17-30-27(21)31-22;32-26(33)23(31-27-30-22-7-1-2-8-24(22)35-27)17-18-9-13-21(14-10-18)34-16-4-6-20-12-11-19-5-3-15-28-25(19)29-20;1-2-27-22(26)20(23)15-16-7-11-19(12-8-16)28-14-4-6-18-10-9-17-5-3-13-24-21(17)25-18;8-7-9-5-3-1-2-4-6(5)10-7;;;/h3-4,9-16,25H,2,5-8,17-19H2,1H3,(H,30,31)(H,32,33);1-2,7-14,23H,3-6,15-17H2,(H,28,29)(H,30,31)(H,32,33);7-12,20H,2-6,13-15,23H2,1H3,(H,24,25);1-4H;3*1H4.

What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane?

2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane has a molecular weight of 1590.08 g/mol, XLogP of 18.04, 30 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;ethyl 2-amino-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;ethyl 2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate;2-fluoro-1,3-benzothiazole;methane is sourced from PubChem (CID 160921352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).