5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane

C47H45Cl2F2IN8O3S2 — CID 157331836

About 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane

5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane (PubChem CID 157331836) has the molecular formula C47H45Cl2F2IN8O3S2 and a molecular weight of 1069.87 g/mol. Its IUPAC name is 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane.

Molecular Properties

• Compound Name: 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane
• PubChem CID: 157331836
• Molecular Formula: C47H45Cl2F2IN8O3S2
• Molecular Weight: 1069.87 g/mol
• Exact Mass: 1068.14
• IUPAC Name: 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane
• SMILES: CI.CN(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CN(C)CC(=O)O.Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
• InChI: InChI=1S/C23H20ClFN4OS.C19H13ClFN3S.C4H9NO2.CH3I/c1-29(2)12-20(30)28-19-7-6-14(11-26-19)8-16-10-18-23(27-13-31-18)21(22(16)25)15-4-3-5-17(24)9-15;20-14-3-1-2-12(7-14)17-18(21)13(8-15-19(17)24-10-25-15)6-11-4-5-16(22)23-9-11;1-5(2)3-4(6)7;1-2/h3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30);1-5,7-10H,6H2,(H2,22,23);3H2,1-2H3,(H,6,7);1H3
• InChIKey: BFJLWNOEUFYWTB-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 150.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.87
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane?

The IUPAC name of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane (CID 157331836) is 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane.

What is the SMILES notation for 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane?

The canonical SMILES for 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane is CI.CN(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CN(C)CC(=O)O.Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.

What is the InChIKey of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane?

The InChIKey is BFJLWNOEUFYWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4OS.C19H13ClFN3S.C4H9NO2.CH3I/c1-29(2)12-20(30)28-19-7-6-14(11-26-19)8-16-10-18-23(27-13-31-18)21(22(16)25)15-4-3-5-17(24)9-15;20-14-3-1-2-12(7-14)17-18(21)13(8-15-19(17)24-10-25-15)6-11-4-5-16(22)23-9-11;1-5(2)3-4(6)7;1-2/h3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30);1-5,7-10H,6H2,(H2,22,23);3H2,1-2H3,(H,6,7);1H3.

What are the key properties of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane?

5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane has a molecular weight of 1069.87 g/mol, XLogP of 11.25, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;iodomethane is sourced from PubChem (CID 157331836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).