2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride

C108H113Cl2F4N18O13S11- — CID 157469430

About 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride

2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride (PubChem CID 157469430) has the molecular formula C108H113Cl2F4N18O13S11- and a molecular weight of 2371.85 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride
• PubChem CID: 157469430
• Molecular Formula: C108H113Cl2F4N18O13S11-
• Molecular Weight: 2371.85 g/mol
• Exact Mass: 2368.50
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride
• SMILES: CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CNC2.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1Cc2sc(N)c(-c3nc4ccccc4s3)c2C1.CC[NH+]1Cc2sc(NC(C)=O)c(-c3nc4ccccc4s3)c2C1.CC[NH+]1Cc2sc(NC(C)=O)c(-c3nc4ccccc4s3)c2C1.N#CCc1nc2ccccc2s1.O=C([O-])C(F)(F)F.[2H]CF.[Cl-].[Cl-]
• InChI: InChI=1S/C20H21N3O3S2.C18H19N3O2S2.2C17H17N3OS2.C15H13N3OS2.C9H6N2S.C9H15NO3.C2HF3O2.CH3F.2ClH/c1-11(24)21-17-16(18-22-13-7-5-6-8-14(13)27-18)12-9-23(10-15(12)28-17)19(25)26-20(2,3)4;1-18(2,3)23-17(22)21-8-10-13(9-21)24-15(19)14(10)16-20-11-6-4-5-7-12(11)25-16;2*1-3-20-8-11-14(9-20)23-16(18-10(2)21)15(11)17-19-12-6-4-5-7-13(12)22-17;1-8(19)17-14-13(9-6-16-7-12(9)21-14)15-18-10-4-2-3-5-11(10)20-15;10-6-5-9-11-7-3-1-2-4-8(7)12-9;1-9(2,3)13-8(12)10-5-4-7(11)6-10;3-2(4,5)1(6)7;1-2;;/h5-8H,9-10H2,1-4H3,(H,21,24);4-7H,8-9,19H2,1-3H3;2*4-7H,3,8-9H2,1-2H3,(H,18,21);2-5,16H,6-7H2,1H3,(H,17,19);1-4H,5H2;4-6H2,1-3H3;(H,6,7);1H3;2*1H/p-1/i;;;;;;;;1D
• InChIKey: WNHKPYFBTNROMV-CDXTWVRVSA-M
• XLogP: 16.93
• TPSA: 410.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 12
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2371.85
LogP ≤ 5	16.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride (CID 157469430) is 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CNC2.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1Cc2sc(N)c(-c3nc4ccccc4s3)c2C1.CC[NH+]1Cc2sc(NC(C)=O)c(-c3nc4ccccc4s3)c2C1.CC[NH+]1Cc2sc(NC(C)=O)c(-c3nc4ccccc4s3)c2C1.N#CCc1nc2ccccc2s1.O=C([O-])C(F)(F)F.[2H]CF.[Cl-].[Cl-].

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride?

The InChIKey is WNHKPYFBTNROMV-CDXTWVRVSA-M. The full InChI is InChI=1S/C20H21N3O3S2.C18H19N3O2S2.2C17H17N3OS2.C15H13N3OS2.C9H6N2S.C9H15NO3.C2HF3O2.CH3F.2ClH/c1-11(24)21-17-16(18-22-13-7-5-6-8-14(13)27-18)12-9-23(10-15(12)28-17)19(25)26-20(2,3)4;1-18(2,3)23-17(22)21-8-10-13(9-21)24-15(19)14(10)16-20-11-6-4-5-7-12(11)25-16;2*1-3-20-8-11-14(9-20)23-16(18-10(2)21)15(11)17-19-12-6-4-5-7-13(12)22-17;1-8(19)17-14-13(9-6-16-7-12(9)21-14)15-18-10-4-2-3-5-11(10)20-15;10-6-5-9-11-7-3-1-2-4-8(7)12-9;1-9(2,3)13-8(12)10-5-4-7(11)6-10;3-2(4,5)1(6)7;1-2;;/h5-8H,9-10H2,1-4H3,(H,21,24);4-7H,8-9,19H2,1-3H3;2*4-7H,3,8-9H2,1-2H3,(H,18,21);2-5,16H,6-7H2,1H3,(H,17,19);1-4H,5H2;4-6H2,1-3H3;(H,6,7);1H3;2*1H/p-1/i;;;;;;;;1D;;.

What are the key properties of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride?

2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride has a molecular weight of 2371.85 g/mol, XLogP of 16.93, 12 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-ethyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-5-ium-2-yl]acetamide);tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;deuterio(fluoro)methane;2,2,2-trifluoroacetate;dichloride is sourced from PubChem (CID 157469430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).