2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C102H120F7N15O14S9 — CID 159723832

About 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 159723832) has the molecular formula C102H120F7N15O14S9 and a molecular weight of 2202.77 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 159723832
• Molecular Formula: C102H120F7N15O14S9
• Molecular Weight: 2202.77 g/mol
• Exact Mass: 2200.66
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: C.C.C.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[NH2+]C2.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1.N#CCc1nc2ccccc2s1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[2H]CF
• InChI: InChI=1S/C21H23N3O3S2.C19H21N3O2S2.C19H21N3OS2.C16H15N3OS2.C10H17NO3.C9H6N2S.2C2HF3O2.CH3F.3CH4/c1-12(25)22-18-17(19-23-14-7-5-6-8-15(14)28-19)13-9-10-24(11-16(13)29-18)20(26)27-21(2,3)4;1-19(2,3)24-18(23)22-9-8-11-14(10-22)25-16(20)15(11)17-21-12-6-4-5-7-13(12)26-17;1-11(2)22-9-8-13-16(10-22)25-18(20-12(3)23)17(13)19-21-14-6-4-5-7-15(14)24-19;1-9(20)18-15-14(10-6-7-17-8-13(10)22-15)16-19-11-4-2-3-5-12(11)21-16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-6-5-9-11-7-3-1-2-4-8(7)12-9;2*3-2(4,5)1(6)7;1-2;;;/h5-8H,9-11H2,1-4H3,(H,22,25);4-7H,8-10,20H2,1-3H3;4-7,11H,8-10H2,1-3H3,(H,20,23);2-5,17H,6-8H2,1H3,(H,18,20);4-7H2,1-3H3;1-4H,5H2;2*(H,6,7);1H3;3*1H4/i;;;;;;;;1D
• InChIKey: QWXCPZFIAWGRTB-ZOPHDJMJSA-N
• XLogP: 23.90
• TPSA: 404.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 9
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2202.77
LogP ≤ 5	23.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 159723832) is 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is C.C.C.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[NH2+]C2.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1.N#CCc1nc2ccccc2s1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[2H]CF.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is QWXCPZFIAWGRTB-ZOPHDJMJSA-N. The full InChI is InChI=1S/C21H23N3O3S2.C19H21N3O2S2.C19H21N3OS2.C16H15N3OS2.C10H17NO3.C9H6N2S.2C2HF3O2.CH3F.3CH4/c1-12(25)22-18-17(19-23-14-7-5-6-8-15(14)28-19)13-9-10-24(11-16(13)29-18)20(26)27-21(2,3)4;1-19(2,3)24-18(23)22-9-8-11-14(10-22)25-16(20)15(11)17-21-12-6-4-5-7-13(12)26-17;1-11(2)22-9-8-13-16(10-22)25-18(20-12(3)23)17(13)19-21-14-6-4-5-7-15(14)24-19;1-9(20)18-15-14(10-6-7-17-8-13(10)22-15)16-19-11-4-2-3-5-12(11)21-16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-6-5-9-11-7-3-1-2-4-8(7)12-9;2*3-2(4,5)1(6)7;1-2;;;/h5-8H,9-11H2,1-4H3,(H,22,25);4-7H,8-10,20H2,1-3H3;4-7,11H,8-10H2,1-3H3,(H,20,23);2-5,17H,6-8H2,1H3,(H,18,20);4-7H2,1-3H3;1-4H,5H2;2*(H,6,7);1H3;3*1H4/i;;;;;;;;1D;;;.

What are the key properties of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 2202.77 g/mol, XLogP of 23.90, 9 rotatable bonds, 6 hydrogen bond donors, and 30 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)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159723832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).