6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate

C50H46BBrCl2F2N6O6S2 — CID 158777326

IUPAC6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCOC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1
InChIInChI=1S/C22H17ClFN3O2S.C14H21BN2O4.C14H8BrClFNS/c1-2-29-22(28)27-18-7-6-13(11-25-18)8-15-10-17-21(26-12-30-17)19(20(15)24)14-4-3-5-16(23)9-14;1-6-19-12(18)17-11-8-7-10(9-16-11)15-20-13(2,3)14(4,5)21-15;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8/h3-7,9-12H,2,8H2,1H3,(H,25,27,28);7-9H,6H2,1-5H3,(H,16,17,18);1-5,7H,6H2
InChIKeyIQPZWOAMCATXRJ-UHFFFAOYSA-N
MW1090.71 g/mol
LogP13.91
Rot. Bonds10

About 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate

6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (PubChem CID 158777326) has the molecular formula C50H46BBrCl2F2N6O6S2 and a molecular weight of 1090.71 g/mol. Its IUPAC name is 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Name6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
PubChem CID158777326
Molecular FormulaC50H46BBrCl2F2N6O6S2
Molecular Weight1090.71 g/mol
Exact Mass1088.15
IUPAC Name6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCOC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1
InChIInChI=1S/C22H17ClFN3O2S.C14H21BN2O4.C14H8BrClFNS/c1-2-29-22(28)27-18-7-6-13(11-25-18)8-15-10-17-21(26-12-30-17)19(20(15)24)14-4-3-5-16(23)9-14;1-6-19-12(18)17-11-8-7-10(9-16-11)15-20-13(2,3)14(4,5)21-15;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8/h3-7,9-12H,2,8H2,1H3,(H,25,27,28);7-9H,6H2,1-5H3,(H,16,17,18);1-5,7H,6H2
InChIKeyIQPZWOAMCATXRJ-UHFFFAOYSA-N
XLogP13.91
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.71
LogP ≤ 513.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate 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;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The IUPAC name of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (CID 158777326) is 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The canonical SMILES for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is CCOC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCOC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.
What is the InChIKey of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The InChIKey is IQPZWOAMCATXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S.C14H21BN2O4.C14H8BrClFNS/c1-2-29-22(28)27-18-7-6-13(11-25-18)8-15-10-17-21(26-12-30-17)19(20(15)24)14-4-3-5-16(23)9-14;1-6-19-12(18)17-11-8-7-10(9-16-11)15-20-13(2,3)14(4,5)21-15;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8/h3-7,9-12H,2,8H2,1H3,(H,25,27,28);7-9H,6H2,1-5H3,(H,16,17,18);1-5,7H,6H2.
What are the key properties of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate has a molecular weight of 1090.71 g/mol, XLogP of 13.91, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;ethyl N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 158777326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).