lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate

C196H237F4LiN26O29S16+2 — CID 161326543

IUPAClithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate
SMILESC1CCOC1.C1CCOC1.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCN(C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC[NH+](C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC[NH2+]C2.CC(C)(C)OC(=O)N1CCCC(=O)CC1.CC(C)(C)OC(=O)N1CCCc2c(sc(N)c2-c2nc3ccccc3s2)C1.CCN1CCCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.CCOC(C)=O.CCOC(C)=O.CC[NH+]1CCCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.N#CC(=C1CCCCCC1)c1nc2ccccc2s1.N#CCc1nc2ccccc2s1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C([O-])C(F)(F)F.[2H]CF.[CH2-]CCC.[Li+]
InChIInChI=1S/C22H25N3O3S2.C20H23N3O2S2.2C19H21N3OS2.2C18H19N3OS2.C17H17N3OS2.C16H16N2S.C11H19NO3.C9H6N2S.2C4H8O2.2C4H8O.C4H9.C2HF3O2.2C2H2O4.CH3F.Li/c1-13(26)23-19-18(20-24-15-9-5-6-10-16(15)29-20)14-8-7-11-25(12-17(14)30-19)21(27)28-22(2,3)4;1-20(2,3)25-19(24)23-10-6-7-12-15(11-23)26-17(21)16(12)18-22-13-8-4-5-9-14(13)27-18;2*1-3-22-10-6-7-13-16(11-22)25-18(20-12(2)23)17(13)19-21-14-8-4-5-9-15(14)24-19;2*1-11(22)19-17-16(12-6-5-9-21(2)10-15(12)24-17)18-20-13-7-3-4-8-14(13)23-18;1-10(21)19-16-15(11-5-4-8-18-9-14(11)23-16)17-20-12-6-2-3-7-13(12)22-17;17-11-13(12-7-3-1-2-4-8-12)16-18-14-9-5-6-10-15(14)19-16;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;10-6-5-9-11-7-3-1-2-4-8(7)12-9;2*1-3-6-4(2)5;2*1-2-4-5-3-1;1-3-4-2;3-2(4,5)1(6)7;2*3-1(4)2(5)6;1-2;/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,23,26);4-5,8-9H,6-7,10-11,21H2,1-3H3;2*4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,23);2*3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,22);2-3,6-7,18H,4-5,8-9H2,1H3,(H,19,21);5-6,9-10H,1-4,7-8H2;4-8H2,1-3H3;1-4H,5H2;2*3H2,1-2H3;2*1-4H2;1,3-4H2,2H3;(H,6,7);2*(H,3,4)(H,5,6);1H3;/q;;;;;;;;;;;;;;-1;;;;;+1/p+2/i;;;;;;;;;;;;;;;;;;1D;
InChIKeyPIKJWMBMOPIEHV-LRYYYFJGSA-P
MW4018.22 g/mol
LogP38.16
Rot. Bonds20

About lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate

lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate (PubChem CID 161326543) has the molecular formula C196H237F4LiN26O29S16+2 and a molecular weight of 4018.22 g/mol. Its IUPAC name is lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namelithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate
PubChem CID161326543
Molecular FormulaC196H237F4LiN26O29S16+2
Molecular Weight4018.22 g/mol
Exact Mass4014.35
IUPAC Namelithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate
SMILESC1CCOC1.C1CCOC1.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCN(C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC[NH+](C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC[NH2+]C2.CC(C)(C)OC(=O)N1CCCC(=O)CC1.CC(C)(C)OC(=O)N1CCCc2c(sc(N)c2-c2nc3ccccc3s2)C1.CCN1CCCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.CCOC(C)=O.CCOC(C)=O.CC[NH+]1CCCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.N#CC(=C1CCCCCC1)c1nc2ccccc2s1.N#CCc1nc2ccccc2s1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C([O-])C(F)(F)F.[2H]CF.[CH2-]CCC.[Li+]
InChIInChI=1S/C22H25N3O3S2.C20H23N3O2S2.2C19H21N3OS2.2C18H19N3OS2.C17H17N3OS2.C16H16N2S.C11H19NO3.C9H6N2S.2C4H8O2.2C4H8O.C4H9.C2HF3O2.2C2H2O4.CH3F.Li/c1-13(26)23-19-18(20-24-15-9-5-6-10-16(15)29-20)14-8-7-11-25(12-17(14)30-19)21(27)28-22(2,3)4;1-20(2,3)25-19(24)23-10-6-7-12-15(11-23)26-17(21)16(12)18-22-13-8-4-5-9-14(13)27-18;2*1-3-22-10-6-7-13-16(11-22)25-18(20-12(2)23)17(13)19-21-14-8-4-5-9-15(14)24-19;2*1-11(22)19-17-16(12-6-5-9-21(2)10-15(12)24-17)18-20-13-7-3-4-8-14(13)23-18;1-10(21)19-16-15(11-5-4-8-18-9-14(11)23-16)17-20-12-6-2-3-7-13(12)22-17;17-11-13(12-7-3-1-2-4-8-12)16-18-14-9-5-6-10-15(14)19-16;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;10-6-5-9-11-7-3-1-2-4-8(7)12-9;2*1-3-6-4(2)5;2*1-2-4-5-3-1;1-3-4-2;3-2(4,5)1(6)7;2*3-1(4)2(5)6;1-2;/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,23,26);4-5,8-9H,6-7,10-11,21H2,1-3H3;2*4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,23);2*3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,22);2-3,6-7,18H,4-5,8-9H2,1H3,(H,19,21);5-6,9-10H,1-4,7-8H2;4-8H2,1-3H3;1-4H,5H2;2*3H2,1-2H3;2*1-4H2;1,3-4H2,2H3;(H,6,7);2*(H,3,4)(H,5,6);1H3;/q;;;;;;;;;;;;;;-1;;;;;+1/p+2/i;;;;;;;;;;;;;;;;;;1D;
InChIKeyPIKJWMBMOPIEHV-LRYYYFJGSA-P
XLogP38.16
TPSA762.26 Ų
H-Bond Donors14
H-Bond Acceptors55
Rotatable Bonds20
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004018.22
LogP ≤ 538.16
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate?
The IUPAC name of lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate (CID 161326543) is lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate.
What is the SMILES notation for lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate?
The canonical SMILES for lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate is C1CCOC1.C1CCOC1.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCN(C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC[NH+](C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC[NH2+]C2.CC(C)(C)OC(=O)N1CCCC(=O)CC1.CC(C)(C)OC(=O)N1CCCc2c(sc(N)c2-c2nc3ccccc3s2)C1.CCN1CCCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.CCOC(C)=O.CCOC(C)=O.CC[NH+]1CCCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.N#CC(=C1CCCCCC1)c1nc2ccccc2s1.N#CCc1nc2ccccc2s1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C([O-])C(F)(F)F.[2H]CF.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate?
The InChIKey is PIKJWMBMOPIEHV-LRYYYFJGSA-P. The full InChI is InChI=1S/C22H25N3O3S2.C20H23N3O2S2.2C19H21N3OS2.2C18H19N3OS2.C17H17N3OS2.C16H16N2S.C11H19NO3.C9H6N2S.2C4H8O2.2C4H8O.C4H9.C2HF3O2.2C2H2O4.CH3F.Li/c1-13(26)23-19-18(20-24-15-9-5-6-10-16(15)29-20)14-8-7-11-25(12-17(14)30-19)21(27)28-22(2,3)4;1-20(2,3)25-19(24)23-10-6-7-12-15(11-23)26-17(21)16(12)18-22-13-8-4-5-9-14(13)27-18;2*1-3-22-10-6-7-13-16(11-22)25-18(20-12(2)23)17(13)19-21-14-8-4-5-9-15(14)24-19;2*1-11(22)19-17-16(12-6-5-9-21(2)10-15(12)24-17)18-20-13-7-3-4-8-14(13)23-18;1-10(21)19-16-15(11-5-4-8-18-9-14(11)23-16)17-20-12-6-2-3-7-13(12)22-17;17-11-13(12-7-3-1-2-4-8-12)16-18-14-9-5-6-10-15(14)19-16;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;10-6-5-9-11-7-3-1-2-4-8(7)12-9;2*1-3-6-4(2)5;2*1-2-4-5-3-1;1-3-4-2;3-2(4,5)1(6)7;2*3-1(4)2(5)6;1-2;/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,23,26);4-5,8-9H,6-7,10-11,21H2,1-3H3;2*4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,23);2*3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,22);2-3,6-7,18H,4-5,8-9H2,1H3,(H,19,21);5-6,9-10H,1-4,7-8H2;4-8H2,1-3H3;1-4H,5H2;2*3H2,1-2H3;2*1-4H2;1,3-4H2,2H3;(H,6,7);2*(H,3,4)(H,5,6);1H3;/q;;;;;;;;;;;;;;-1;;;;;+1/p+2/i;;;;;;;;;;;;;;;;;;1D;.
What are the key properties of lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate?
lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate has a molecular weight of 4018.22 g/mol, XLogP of 38.16, 20 rotatable bonds, 14 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-cycloheptylideneacetonitrile;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-ethyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-7-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-7-ium-2-yl]acetamide;butane;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;deuterio(fluoro)methane;ethyl acetate;oxalic acid;oxolane;2,2,2-trifluoroacetate is sourced from PubChem (CID 161326543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).