lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide

C114H116Cl3LiN19O25PS3 — CID 158191839

About lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide

lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide (PubChem CID 158191839) has the molecular formula C114H116Cl3LiN19O25PS3 and a molecular weight of 2392.76 g/mol. Its IUPAC name is lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide.

Molecular Properties

• Compound Name: lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide
• PubChem CID: 158191839
• Molecular Formula: C114H116Cl3LiN19O25PS3
• Molecular Weight: 2392.76 g/mol
• Exact Mass: 2389.65
• IUPAC Name: lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide
• SMILES: C.CC(C)(C)OC(=O)N[C@H]1CCc2nc(N)sc2C1.CC(C)(C)OC(=O)N[C@H]1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4ccc(C#N)cc4)c3)sc2C1.COC(=O)c1cccc(OCC(=O)Nc2ccc(C#N)cc2)c1.COC(=O)c1cccc(OCC(=O)O)c1.N#Cc1ccc(N)cc1.N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)cc1.N#Cc1ccc(NC(=O)COc2cccc(C(=O)O)c2)cc1.O=P(Cl)(Cl)Cl.[Li+].[OH-]
• InChI: InChI=1S/C28H29N5O5S.C23H21N5O3S.C17H14N2O4.C16H12N2O4.C12H19N3O2S.C10H10O5.C7H6N2.CH4.Cl3OP.Li.H2O/c1-28(2,3)38-27(36)31-20-11-12-22-23(14-20)39-26(32-22)33-25(35)18-5-4-6-21(13-18)37-16-24(34)30-19-9-7-17(15-29)8-10-19;24-12-14-4-7-17(8-5-14)26-21(29)13-31-18-3-1-2-15(10-18)22(30)28-23-27-19-9-6-16(25)11-20(19)32-23;1-22-17(21)13-3-2-4-15(9-13)23-11-16(20)19-14-7-5-12(10-18)6-8-14;17-9-11-4-6-13(7-5-11)18-15(19)10-22-14-3-1-2-12(8-14)16(20)21;1-12(2,3)17-11(16)14-7-4-5-8-9(6-7)18-10(13)15-8;1-14-10(13)7-3-2-4-8(5-7)15-6-9(11)12;8-5-6-1-3-7(9)4-2-6;;1-5(2,3)4;;/h4-10,13,20H,11-12,14,16H2,1-3H3,(H,30,34)(H,31,36)(H,32,33,35);1-5,7-8,10,16H,6,9,11,13,25H2,(H,26,29)(H,27,28,30);2-9H,11H2,1H3,(H,19,20);1-8H,10H2,(H,18,19)(H,20,21);7H,4-6H2,1-3H3,(H2,13,15)(H,14,16);2-5H,6H2,1H3,(H,11,12);1-4H,9H2;1H4;;;1H2/q;;;;;;;;;+1;/p-1/t20-;16-;;;7-;;;;;;/m00..0....../s1
• InChIKey: FZVVLPGKJWLZGR-CSTLCDLQSA-M
• XLogP: 16.86
• TPSA: 707.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2392.76
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide?

The IUPAC name of lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide (CID 158191839) is lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide.

What is the SMILES notation for lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide?

The canonical SMILES for lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide is C.CC(C)(C)OC(=O)N[C@H]1CCc2nc(N)sc2C1.CC(C)(C)OC(=O)N[C@H]1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4ccc(C#N)cc4)c3)sc2C1.COC(=O)c1cccc(OCC(=O)Nc2ccc(C#N)cc2)c1.COC(=O)c1cccc(OCC(=O)O)c1.N#Cc1ccc(N)cc1.N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)cc1.N#Cc1ccc(NC(=O)COc2cccc(C(=O)O)c2)cc1.O=P(Cl)(Cl)Cl.[Li+].[OH-].

What is the InChIKey of lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide?

The InChIKey is FZVVLPGKJWLZGR-CSTLCDLQSA-M. The full InChI is InChI=1S/C28H29N5O5S.C23H21N5O3S.C17H14N2O4.C16H12N2O4.C12H19N3O2S.C10H10O5.C7H6N2.CH4.Cl3OP.Li.H2O/c1-28(2,3)38-27(36)31-20-11-12-22-23(14-20)39-26(32-22)33-25(35)18-5-4-6-21(13-18)37-16-24(34)30-19-9-7-17(15-29)8-10-19;24-12-14-4-7-17(8-5-14)26-21(29)13-31-18-3-1-2-15(10-18)22(30)28-23-27-19-9-6-16(25)11-20(19)32-23;1-22-17(21)13-3-2-4-15(9-13)23-11-16(20)19-14-7-5-12(10-18)6-8-14;17-9-11-4-6-13(7-5-11)18-15(19)10-22-14-3-1-2-12(8-14)16(20)21;1-12(2,3)17-11(16)14-7-4-5-8-9(6-7)18-10(13)15-8;1-14-10(13)7-3-2-4-8(5-7)15-6-9(11)12;8-5-6-1-3-7(9)4-2-6;;1-5(2,3)4;;/h4-10,13,20H,11-12,14,16H2,1-3H3,(H,30,34)(H,31,36)(H,32,33,35);1-5,7-8,10,16H,6,9,11,13,25H2,(H,26,29)(H,27,28,30);2-9H,11H2,1H3,(H,19,20);1-8H,10H2,(H,18,19)(H,20,21);7H,4-6H2,1-3H3,(H2,13,15)(H,14,16);2-5H,6H2,1H3,(H,11,12);1-4H,9H2;1H4;;;1H2/q;;;;;;;;;+1;/p-1/t20-;16-;;;7-;;;;;;/m00..0....../s1.

What are the key properties of lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide?

lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide has a molecular weight of 2392.76 g/mol, XLogP of 16.86, 28 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-aminobenzonitrile;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide;tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;tert-butyl N-[(6S)-2-[[3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate;3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoic acid;methane;2-(3-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate;phosphoryl trichloride;hydroxide is sourced from PubChem (CID 158191839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).