6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile

C46H34BBrCl2F2N6O2S2 — CID 159137339

IUPAC6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCC1(C)OB(c2ccc(C#N)nc2)OC1(C)C.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.N#Cc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C20H11ClFN3S.C14H8BrClFNS.C12H15BN2O2/c21-15-3-1-2-13(7-15)18-19(22)14(8-17-20(18)25-11-26-17)6-12-4-5-16(9-23)24-10-12;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9/h1-5,7-8,10-11H,6H2;1-5,7H,6H2;5-6,8H,1-4H3
InChIKeyKHQUANSVBVNPQE-UHFFFAOYSA-N
MW966.57 g/mol
LogP12.52
Rot. Bonds6

About 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile

6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (PubChem CID 159137339) has the molecular formula C46H34BBrCl2F2N6O2S2 and a molecular weight of 966.57 g/mol. Its IUPAC name is 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
PubChem CID159137339
Molecular FormulaC46H34BBrCl2F2N6O2S2
Molecular Weight966.57 g/mol
Exact Mass964.08
IUPAC Name6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCC1(C)OB(c2ccc(C#N)nc2)OC1(C)C.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.N#Cc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C20H11ClFN3S.C14H8BrClFNS.C12H15BN2O2/c21-15-3-1-2-13(7-15)18-19(22)14(8-17-20(18)25-11-26-17)6-12-4-5-16(9-23)24-10-12;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9/h1-5,7-8,10-11H,6H2;1-5,7H,6H2;5-6,8H,1-4H3
InChIKeyKHQUANSVBVNPQE-UHFFFAOYSA-N
XLogP12.52
TPSA117.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.57
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The IUPAC name of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (CID 159137339) is 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The canonical SMILES for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is CC1(C)OB(c2ccc(C#N)nc2)OC1(C)C.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.N#Cc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The InChIKey is KHQUANSVBVNPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClFN3S.C14H8BrClFNS.C12H15BN2O2/c21-15-3-1-2-13(7-15)18-19(22)14(8-17-20(18)25-11-26-17)6-12-4-5-16(9-23)24-10-12;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9/h1-5,7-8,10-11H,6H2;1-5,7H,6H2;5-6,8H,1-4H3.
What are the key properties of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile has a molecular weight of 966.57 g/mol, XLogP of 12.52, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 159137339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).