3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride

C120H133Cl6N15O24S5 — CID 158586653

About 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride

3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride (PubChem CID 158586653) has the molecular formula C120H133Cl6N15O24S5 and a molecular weight of 2542.52 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride
• PubChem CID: 158586653
• Molecular Formula: C120H133Cl6N15O24S5
• Molecular Weight: 2542.52 g/mol
• Exact Mass: 2537.64
• IUPAC Name: 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride
• SMILES: C.C.CCOC(=O)CC(=O)CC(CC(=O)O)c1cnc(-c2ccc(Cl)cc2)s1.CCOC(=O)CC(Cc1cc(=O)[nH]o1)c1cnc(-c2ccc(Cl)cc2)s1.CCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1.CCOC(C)=O.Cl.NO.O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1.O=C1CC(c2cnc(-c3ccc(Cl)cc3)s2)CC(=O)O1.OCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C28H29ClN4O4S.C26H25ClN4O4S.C18H17ClN2O4S.C18H18ClNO5S.C14H10ClNO3S.C10H14N2O.C4H8O2.2CH4.ClH.H3NO/c1-2-35-26(34)15-20(24-17-31-28(38-24)19-5-8-21(29)9-6-19)14-23-16-25(33-37-23)36-13-11-22-10-7-18-4-3-12-30-27(18)32-22;27-19-6-3-17(4-7-19)26-29-15-22(36-26)18(13-24(32)33)12-21-14-23(31-35-21)34-11-9-20-8-5-16-2-1-10-28-25(16)30-20;1-2-24-17(23)8-12(7-14-9-16(22)21-25-14)15-10-20-18(26-15)11-3-5-13(19)6-4-11;1-2-25-17(24)9-14(21)7-12(8-16(22)23)15-10-20-18(26-15)11-3-5-13(19)6-4-11;15-10-3-1-8(2-4-10)14-16-7-11(20-14)9-5-12(17)19-13(18)6-9;13-7-5-9-4-3-8-2-1-6-11-10(8)12-9;1-3-6-4(2)5;;;;1-2/h5-10,16-17,20H,2-4,11-15H2,1H3,(H,30,32);3-8,14-15,18H,1-2,9-13H2,(H,28,30)(H,32,33);3-6,9-10,12H,2,7-8H2,1H3,(H,21,22);3-6,10,12H,2,7-9H2,1H3,(H,22,23);1-4,7,9H,5-6H2;3-4,13H,1-2,5-7H2,(H,11,12);3H2,1-2H3;2*1H4;1H;2H,1H2
• InChIKey: QZISMNXGHJMTPV-UHFFFAOYSA-N
• XLogP: 25.67
• TPSA: 562.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 42
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2542.52
LogP ≤ 5	25.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride?

The IUPAC name of 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride (CID 158586653) is 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride.

What is the SMILES notation for 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride?

The canonical SMILES for 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride is C.C.CCOC(=O)CC(=O)CC(CC(=O)O)c1cnc(-c2ccc(Cl)cc2)s1.CCOC(=O)CC(Cc1cc(=O)[nH]o1)c1cnc(-c2ccc(Cl)cc2)s1.CCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1.CCOC(C)=O.Cl.NO.O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1.O=C1CC(c2cnc(-c3ccc(Cl)cc3)s2)CC(=O)O1.OCCc1ccc2c(n1)NCCC2.

What is the InChIKey of 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride?

The InChIKey is QZISMNXGHJMTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S.C26H25ClN4O4S.C18H17ClN2O4S.C18H18ClNO5S.C14H10ClNO3S.C10H14N2O.C4H8O2.2CH4.ClH.H3NO/c1-2-35-26(34)15-20(24-17-31-28(38-24)19-5-8-21(29)9-6-19)14-23-16-25(33-37-23)36-13-11-22-10-7-18-4-3-12-30-27(18)32-22;27-19-6-3-17(4-7-19)26-29-15-22(36-26)18(13-24(32)33)12-21-14-23(31-35-21)34-11-9-20-8-5-16-2-1-10-28-25(16)30-20;1-2-24-17(23)8-12(7-14-9-16(22)21-25-14)15-10-20-18(26-15)11-3-5-13(19)6-4-11;1-2-25-17(24)9-14(21)7-12(8-16(22)23)15-10-20-18(26-15)11-3-5-13(19)6-4-11;15-10-3-1-8(2-4-10)14-16-7-11(20-14)9-5-12(17)19-13(18)6-9;13-7-5-9-4-3-8-2-1-6-11-10(8)12-9;1-3-6-4(2)5;;;;1-2/h5-10,16-17,20H,2-4,11-15H2,1H3,(H,30,32);3-8,14-15,18H,1-2,9-13H2,(H,28,30)(H,32,33);3-6,9-10,12H,2,7-8H2,1H3,(H,21,22);3-6,10,12H,2,7-9H2,1H3,(H,22,23);1-4,7,9H,5-6H2;3-4,13H,1-2,5-7H2,(H,11,12);3H2,1-2H3;2*1H4;1H;2H,1H2.

What are the key properties of 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride?

3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride has a molecular weight of 2542.52 g/mol, XLogP of 25.67, 42 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-7-ethoxy-5,7-dioxoheptanoic acid;4-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]oxane-2,6-dione;3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;ethyl acetate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-(3-oxo-1,2-oxazol-5-yl)butanoate;ethyl 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoate;hydroxylamine;methane;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol;hydrochloride is sourced from PubChem (CID 158586653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).