azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid

C65H48BBrCl3F5N8O6S3 — CID 158390370

IUPACazetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid
SMILESFc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.Fc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.O=C(O)C1CCN1.O=C(O)C1CCN1c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.OB(O)c1ccc(F)nc1
InChIInChI=1S/C23H17ClFN3O2S.C19H11ClF2N2S.C14H8BrClFNS.C5H5BFNO2.C4H7NO2/c24-16-3-1-2-14(9-16)20-21(25)15(10-18-22(20)27-12-31-18)8-13-4-5-19(26-11-13)28-7-6-17(28)23(29)30;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;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;7-5-2-1-4(3-8-5)6(9)10;6-4(7)3-1-2-5-3/h1-5,9-12,17H,6-8H2,(H,29,30);1-5,7-10H,6H2;1-5,7H,6H2;1-3,9-10H;3,5H,1-2H2,(H,6,7)
InChIKeyGWWQSEACRAJZRP-UHFFFAOYSA-N
MW1425.41 g/mol
LogP15.27
Rot. Bonds12

About azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid

azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid (PubChem CID 158390370) has the molecular formula C65H48BBrCl3F5N8O6S3 and a molecular weight of 1425.41 g/mol. Its IUPAC name is azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid.

Molecular Properties

Compound Nameazetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid
PubChem CID158390370
Molecular FormulaC65H48BBrCl3F5N8O6S3
Molecular Weight1425.41 g/mol
Exact Mass1422.11
IUPAC Nameazetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid
SMILESFc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.Fc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.O=C(O)C1CCN1.O=C(O)C1CCN1c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.OB(O)c1ccc(F)nc1
InChIInChI=1S/C23H17ClFN3O2S.C19H11ClF2N2S.C14H8BrClFNS.C5H5BFNO2.C4H7NO2/c24-16-3-1-2-14(9-16)20-21(25)15(10-18-22(20)27-12-31-18)8-13-4-5-19(26-11-13)28-7-6-17(28)23(29)30;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;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;7-5-2-1-4(3-8-5)6(9)10;6-4(7)3-1-2-5-3/h1-5,9-12,17H,6-8H2,(H,29,30);1-5,7-10H,6H2;1-5,7H,6H2;1-3,9-10H;3,5H,1-2H2,(H,6,7)
InChIKeyGWWQSEACRAJZRP-UHFFFAOYSA-N
XLogP15.27
TPSA207.67 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.41
LogP ≤ 515.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid?
The IUPAC name of azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid (CID 158390370) is azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid.
What is the SMILES notation for azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid?
The canonical SMILES for azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid is Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.Fc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.O=C(O)C1CCN1.O=C(O)C1CCN1c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.OB(O)c1ccc(F)nc1.
What is the InChIKey of azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid?
The InChIKey is GWWQSEACRAJZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O2S.C19H11ClF2N2S.C14H8BrClFNS.C5H5BFNO2.C4H7NO2/c24-16-3-1-2-14(9-16)20-21(25)15(10-18-22(20)27-12-31-18)8-13-4-5-19(26-11-13)28-7-6-17(28)23(29)30;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;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;7-5-2-1-4(3-8-5)6(9)10;6-4(7)3-1-2-5-3/h1-5,9-12,17H,6-8H2,(H,29,30);1-5,7-10H,6H2;1-5,7H,6H2;1-3,9-10H;3,5H,1-2H2,(H,6,7).
What are the key properties of azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid?
azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid has a molecular weight of 1425.41 g/mol, XLogP of 15.27, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-2-carboxylic acid;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid;4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid is sourced from PubChem (CID 158390370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).