2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate

C126H126F3N17O19S6 — CID 158868083

About 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate

2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 158868083) has the molecular formula C126H126F3N17O19S6 and a molecular weight of 2431.89 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 158868083
• Molecular Formula: C126H126F3N17O19S6
• Molecular Weight: 2431.89 g/mol
• Exact Mass: 2429.77
• IUPAC Name: 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
• SMILES: CC(C)C(CN1CCCC1)N(C)C(=O)Cc1nc2ccccc2o1.COC(=O)C(Cc1ccccc1)NC(=O)Cc1nc2ccccc2s1.COC(=O)CNC(=O)Cc1nc2ccccc2s1.Cc1ccc2sc(CC(=O)NCc3ccccc3)nc2c1.O=C(Cc1nc2ccccc2o1)N1CCOCC1.O=C(Cc1nc2ccccc2s1)NCc1ccccc1.O=C(O)CCN(Cc1ccccc1)C(=O)Cc1nc2c(F)cc(F)c(F)c2s1.O=C(O)CNC(=O)Cc1nc2ccccc2s1
• InChI: InChI=1S/C19H15F3N2O3S.C19H27N3O2.C19H18N2O3S.C17H16N2OS.C16H14N2OS.C13H14N2O3.C12H12N2O3S.C11H10N2O3S/c20-12-8-13(21)18-19(17(12)22)28-14(23-18)9-15(25)24(7-6-16(26)27)10-11-4-2-1-3-5-11;1-14(2)16(13-22-10-6-7-11-22)21(3)19(23)12-18-20-15-8-4-5-9-17(15)24-18;1-24-19(23)15(11-13-7-3-2-4-8-13)20-17(22)12-18-21-14-9-5-6-10-16(14)25-18;1-12-7-8-15-14(9-12)19-17(21-15)10-16(20)18-11-13-5-3-2-4-6-13;19-15(17-11-12-6-2-1-3-7-12)10-16-18-13-8-4-5-9-14(13)20-16;16-13(15-5-7-17-8-6-15)9-12-14-10-3-1-2-4-11(10)18-12;1-17-12(16)7-13-10(15)6-11-14-8-4-2-3-5-9(8)18-11;14-9(12-6-11(15)16)5-10-13-7-3-1-2-4-8(7)17-10/h1-5,8H,6-7,9-10H2,(H,26,27);4-5,8-9,14,16H,6-7,10-13H2,1-3H3;2-10,15H,11-12H2,1H3,(H,20,22);2-9H,10-11H2,1H3,(H,18,20);1-9H,10-11H2,(H,17,19);1-4H,5-9H2;2-5H,6-7H2,1H3,(H,13,15);1-4H,5-6H2,(H,12,14)(H,15,16)
• InChIKey: JBMPUDRYYRPXJT-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 475.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2431.89
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate (CID 158868083) is 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate is CC(C)C(CN1CCCC1)N(C)C(=O)Cc1nc2ccccc2o1.COC(=O)C(Cc1ccccc1)NC(=O)Cc1nc2ccccc2s1.COC(=O)CNC(=O)Cc1nc2ccccc2s1.Cc1ccc2sc(CC(=O)NCc3ccccc3)nc2c1.O=C(Cc1nc2ccccc2o1)N1CCOCC1.O=C(Cc1nc2ccccc2s1)NCc1ccccc1.O=C(O)CCN(Cc1ccccc1)C(=O)Cc1nc2c(F)cc(F)c(F)c2s1.O=C(O)CNC(=O)Cc1nc2ccccc2s1.

What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is JBMPUDRYYRPXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S.C19H27N3O2.C19H18N2O3S.C17H16N2OS.C16H14N2OS.C13H14N2O3.C12H12N2O3S.C11H10N2O3S/c20-12-8-13(21)18-19(17(12)22)28-14(23-18)9-15(25)24(7-6-16(26)27)10-11-4-2-1-3-5-11;1-14(2)16(13-22-10-6-7-11-22)21(3)19(23)12-18-20-15-8-4-5-9-17(15)24-18;1-24-19(23)15(11-13-7-3-2-4-8-13)20-17(22)12-18-21-14-9-5-6-10-16(14)25-18;1-12-7-8-15-14(9-12)19-17(21-15)10-16(20)18-11-13-5-3-2-4-6-13;19-15(17-11-12-6-2-1-3-7-12)10-16-18-13-8-4-5-9-14(13)20-16;16-13(15-5-7-17-8-6-15)9-12-14-10-3-1-2-4-11(10)18-12;1-17-12(16)7-13-10(15)6-11-14-8-4-2-3-5-9(8)18-11;14-9(12-6-11(15)16)5-10-13-7-3-1-2-4-8(7)17-10/h1-5,8H,6-7,9-10H2,(H,26,27);4-5,8-9,14,16H,6-7,10-13H2,1-3H3;2-10,15H,11-12H2,1H3,(H,20,22);2-9H,10-11H2,1H3,(H,18,20);1-9H,10-11H2,(H,17,19);1-4H,5-9H2;2-5H,6-7H2,1H3,(H,13,15);1-4H,5-6H2,(H,12,14)(H,15,16).

What are the key properties of 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate?

2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 2431.89 g/mol, XLogP of 19.46, 37 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetic acid;2-(1,3-benzothiazol-2-yl)-N-benzylacetamide;2-(1,3-benzoxazol-2-yl)-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-(1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone;N-benzyl-2-(5-methyl-1,3-benzothiazol-2-yl)acetamide;3-[benzyl-[2-(4,6,7-trifluoro-1,3-benzothiazol-2-yl)acetyl]amino]propanoic acid;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]acetate;methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 158868083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).