lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide

C47H61LiN4O13S2 — CID 160808903

About lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide

lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide (PubChem CID 160808903) has the molecular formula C47H61LiN4O13S2 and a molecular weight of 961.09 g/mol. Its IUPAC name is lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide
• PubChem CID: 160808903
• Molecular Formula: C47H61LiN4O13S2
• Molecular Weight: 961.09 g/mol
• Exact Mass: 960.38
• IUPAC Name: lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide
• SMILES: CC(C)(C)OC(=O)Nc1nc(C(=CCCOCc2ccccc2)C(=O)O)cs1.CCOC(=O)C(=CCCOCc1ccccc1)c1csc(=NC(=O)OC(C)(C)C)n1C(=O)OC(C)(C)C.[Li+].[OH-]
• InChI: InChI=1S/C27H36N2O7S.C20H24N2O5S.Li.H2O/c1-8-34-22(30)20(15-12-16-33-17-19-13-10-9-11-14-19)21-18-37-23(28-24(31)35-26(2,3)4)29(21)25(32)36-27(5,6)7;1-20(2,3)27-19(25)22-18-21-16(13-28-18)15(17(23)24)10-7-11-26-12-14-8-5-4-6-9-14;;/h9-11,13-15,18H,8,12,16-17H2,1-7H3;4-6,8-10,13H,7,11-12H2,1-3H3,(H,23,24)(H,21,22,25);;1H2/q;;+1;/p-1
• InChIKey: SEBDLXCUSWAXCL-UHFFFAOYSA-M
• XLogP: 7.11
• TPSA: 233.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.09
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide?

The IUPAC name of lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide (CID 160808903) is lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide.

What is the SMILES notation for lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide?

The canonical SMILES for lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide is CC(C)(C)OC(=O)Nc1nc(C(=CCCOCc2ccccc2)C(=O)O)cs1.CCOC(=O)C(=CCCOCc1ccccc1)c1csc(=NC(=O)OC(C)(C)C)n1C(=O)OC(C)(C)C.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide?

The InChIKey is SEBDLXCUSWAXCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36N2O7S.C20H24N2O5S.Li.H2O/c1-8-34-22(30)20(15-12-16-33-17-19-13-10-9-11-14-19)21-18-37-23(28-24(31)35-26(2,3)4)29(21)25(32)36-27(5,6)7;1-20(2,3)27-19(25)22-18-21-16(13-28-18)15(17(23)24)10-7-11-26-12-14-8-5-4-6-9-14;;/h9-11,13-15,18H,8,12,16-17H2,1-7H3;4-6,8-10,13H,7,11-12H2,1-3H3,(H,23,24)(H,21,22,25);;1H2/q;;+1;/p-1.

What are the key properties of lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide?

lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide has a molecular weight of 961.09 g/mol, XLogP of 7.11, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 4-(1-ethoxy-1-oxo-5-phenylmethoxypent-2-en-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]-1,3-thiazole-3-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-5-phenylmethoxypent-2-enoic acid;hydroxide is sourced from PubChem (CID 160808903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).