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

C46H41Cl3F3N7O3S2 — CID 157181850

IUPACN-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride
SMILESCN(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CN(C)CC(=O)O.Cl.Fc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C23H20ClFN4OS.C19H11ClF2N2S.C4H9NO2.ClH/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(22)13(8-15-19(17)24-10-25-15)6-11-4-5-16(21)23-9-11;1-5(2)3-4(6)7;/h3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30);1-5,7-10H,6H2;3H2,1-2H3,(H,6,7);1H
InChIKeyFFOSPVZFMJTSMR-UHFFFAOYSA-N
MW967.37 g/mol
LogP11.18
Rot. Bonds11

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

N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride (PubChem CID 157181850) has the molecular formula C46H41Cl3F3N7O3S2 and a molecular weight of 967.37 g/mol. Its IUPAC name is N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride.

Molecular Properties

Compound NameN-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride
PubChem CID157181850
Molecular FormulaC46H41Cl3F3N7O3S2
Molecular Weight967.37 g/mol
Exact Mass965.17
IUPAC NameN-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride
SMILESCN(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CN(C)CC(=O)O.Cl.Fc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C23H20ClFN4OS.C19H11ClF2N2S.C4H9NO2.ClH/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(22)13(8-15-19(17)24-10-25-15)6-11-4-5-16(21)23-9-11;1-5(2)3-4(6)7;/h3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30);1-5,7-10H,6H2;3H2,1-2H3,(H,6,7);1H
InChIKeyFFOSPVZFMJTSMR-UHFFFAOYSA-N
XLogP11.18
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.37
LogP ≤ 511.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride?
The IUPAC name of N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride (CID 157181850) is N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride.
What is the SMILES notation for N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride?
The canonical SMILES for N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride is CN(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CN(C)CC(=O)O.Cl.Fc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride?
The InChIKey is FFOSPVZFMJTSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4OS.C19H11ClF2N2S.C4H9NO2.ClH/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(22)13(8-15-19(17)24-10-25-15)6-11-4-5-16(21)23-9-11;1-5(2)3-4(6)7;/h3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30);1-5,7-10H,6H2;3H2,1-2H3,(H,6,7);1H.
What are the key properties of N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride?
N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride has a molecular weight of 967.37 g/mol, XLogP of 11.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;2-(dimethylamino)acetic acid;hydrochloride is sourced from PubChem (CID 157181850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).