2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide

C57H47BCl2F3N7O8S5 — CID 159437729

IUPAC2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cccc(S(=O)(=O)c4ccc(F)cc4)n3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.Fc1ccc(Sc2cccc(Cl)n2)cc1.O=S(=O)(c1ccc(F)cc1)c1cccc(Cl)n1
InChIInChI=1S/C20H14FN3O3S2.C15H19BN2O3S.C11H7ClFNO2S.C11H7ClFNS/c1-12(25)22-20-24-17-10-5-13(11-18(17)28-20)16-3-2-4-19(23-16)29(26,27)15-8-6-14(21)7-9-15;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;12-10-2-1-3-11(14-10)17(15,16)9-6-4-8(13)5-7-9;12-10-2-1-3-11(14-10)15-9-6-4-8(13)5-7-9/h2-11H,1H3,(H,22,24,25);6-8H,1-5H3,(H,17,18,19);1-7H;1-7H
InChIKeyLRUBTRNMPDDQEL-UHFFFAOYSA-N
MW1257.09 g/mol
LogP13.57
Rot. Bonds10

About 2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide

2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 159437729) has the molecular formula C57H47BCl2F3N7O8S5 and a molecular weight of 1257.09 g/mol. Its IUPAC name is 2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID159437729
Molecular FormulaC57H47BCl2F3N7O8S5
Molecular Weight1257.09 g/mol
Exact Mass1255.15
IUPAC Name2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cccc(S(=O)(=O)c4ccc(F)cc4)n3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.Fc1ccc(Sc2cccc(Cl)n2)cc1.O=S(=O)(c1ccc(F)cc1)c1cccc(Cl)n1
InChIInChI=1S/C20H14FN3O3S2.C15H19BN2O3S.C11H7ClFNO2S.C11H7ClFNS/c1-12(25)22-20-24-17-10-5-13(11-18(17)28-20)16-3-2-4-19(23-16)29(26,27)15-8-6-14(21)7-9-15;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;12-10-2-1-3-11(14-10)17(15,16)9-6-4-8(13)5-7-9;12-10-2-1-3-11(14-10)15-9-6-4-8(13)5-7-9/h2-11H,1H3,(H,22,24,25);6-8H,1-5H3,(H,17,18,19);1-7H;1-7H
InChIKeyLRUBTRNMPDDQEL-UHFFFAOYSA-N
XLogP13.57
TPSA209.39 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.09
LogP ≤ 513.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 87618549
N-(6-chloro-2-pyridinyl)-N,4-dimethylbenzenesulfonamide;2,6-dichloropyridine;N,4-dimethylbenzenesulfonamide;N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 157377478
2-chloro-6-(2-fluorophenyl)sulfanylpyridine;2-chloro-6-(2-fluorophenyl)sulfonylpyridine;2,6-dichloropyridine;2-fluorobenzenethiol;N-[6-[6-(2-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 158688473
N-[6-(6-amino-2-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;6-bromopyridin-2-amine;2-fluorobenzenesulfonyl chloride;N-[6-[6-[(2-fluorophenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 159315027
N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;methanesulfonyl chloride;hydrochloride
CID 161216815
2-chloro-6-(4-methoxyphenyl)sulfanylpyridine;2-chloro-6-(4-methoxyphenyl)sulfonylpyridine;2,6-dichloropyridine;4-methoxybenzenethiol;N-[6-[6-(4-methoxyphenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 161483780

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide (CID 159437729) is 2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cccc(S(=O)(=O)c4ccc(F)cc4)n3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.Fc1ccc(Sc2cccc(Cl)n2)cc1.O=S(=O)(c1ccc(F)cc1)c1cccc(Cl)n1.
What is the InChIKey of 2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is LRUBTRNMPDDQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S2.C15H19BN2O3S.C11H7ClFNO2S.C11H7ClFNS/c1-12(25)22-20-24-17-10-5-13(11-18(17)28-20)16-3-2-4-19(23-16)29(26,27)15-8-6-14(21)7-9-15;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;12-10-2-1-3-11(14-10)17(15,16)9-6-4-8(13)5-7-9;12-10-2-1-3-11(14-10)15-9-6-4-8(13)5-7-9/h2-11H,1H3,(H,22,24,25);6-8H,1-5H3,(H,17,18,19);1-7H;1-7H.
What are the key properties of 2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?
2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 1257.09 g/mol, XLogP of 13.57, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-fluorophenyl)sulfanylpyridine;2-chloro-6-(4-fluorophenyl)sulfonylpyridine;N-[6-[6-(4-fluorophenyl)sulfonyl-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 159437729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).