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

C68H55BCl4F4N8O8S6 — CID 158688473

IUPAC2-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
SMILESCC(=O)Nc1nc2ccc(-c3cccc(S(=O)(=O)c4ccccc4F)n3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.Clc1cccc(Cl)n1.Fc1ccccc1S.Fc1ccccc1Sc1cccc(Cl)n1.O=S(=O)(c1cccc(Cl)n1)c1ccccc1F
InChIInChI=1S/C20H14FN3O3S2.C15H19BN2O3S.C11H7ClFNO2S.C11H7ClFNS.C6H5FS.C5H3Cl2N/c1-12(25)22-20-24-16-10-9-13(11-17(16)28-20)15-6-4-8-19(23-15)29(26,27)18-7-3-2-5-14(18)21;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;12-10-6-3-7-11(14-10)17(15,16)9-5-2-1-4-8(9)13;12-10-6-3-7-11(14-10)15-9-5-2-1-4-8(9)13;7-5-3-1-2-4-6(5)8;6-4-2-1-3-5(7)8-4/h2-11H,1H3,(H,22,24,25);6-8H,1-5H3,(H,17,18,19);1-7H;1-7H;1-4,8H;1-3H
InChIKeyIGARPYCUMZDQEL-UHFFFAOYSA-N
MW1533.25 g/mol
LogP18.08
Rot. Bonds10

About 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

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 (PubChem CID 158688473) has the molecular formula C68H55BCl4F4N8O8S6 and a molecular weight of 1533.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158688473
Molecular FormulaC68H55BCl4F4N8O8S6
Molecular Weight1533.25 g/mol
Exact Mass1530.13
IUPAC Name2-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
SMILESCC(=O)Nc1nc2ccc(-c3cccc(S(=O)(=O)c4ccccc4F)n3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.Clc1cccc(Cl)n1.Fc1ccccc1S.Fc1ccccc1Sc1cccc(Cl)n1.O=S(=O)(c1cccc(Cl)n1)c1ccccc1F
InChIInChI=1S/C20H14FN3O3S2.C15H19BN2O3S.C11H7ClFNO2S.C11H7ClFNS.C6H5FS.C5H3Cl2N/c1-12(25)22-20-24-16-10-9-13(11-17(16)28-20)15-6-4-8-19(23-15)29(26,27)18-7-3-2-5-14(18)21;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;12-10-6-3-7-11(14-10)17(15,16)9-5-2-1-4-8(9)13;12-10-6-3-7-11(14-10)15-9-5-2-1-4-8(9)13;7-5-3-1-2-4-6(5)8;6-4-2-1-3-5(7)8-4/h2-11H,1H3,(H,22,24,25);6-8H,1-5H3,(H,17,18,19);1-7H;1-7H;1-4,8H;1-3H
InChIKeyIGARPYCUMZDQEL-UHFFFAOYSA-N
XLogP18.08
TPSA222.28 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.25
LogP ≤ 518.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;5-bromo-2-chloropyridin-3-amine;4-chlorobenzenesulfonyl chloride;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;pyridine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 160668097
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1nc2ccc(-c3cccc(S(=O)(=O)c4ccccc4F)n3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.Clc1cccc(Cl)n1.Fc1ccccc1S.Fc1ccccc1Sc1cccc(Cl)n1.O=S(=O)(c1cccc(Cl)n1)c1ccccc1F.
What is the InChIKey of 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?
The InChIKey is IGARPYCUMZDQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S2.C15H19BN2O3S.C11H7ClFNO2S.C11H7ClFNS.C6H5FS.C5H3Cl2N/c1-12(25)22-20-24-16-10-9-13(11-17(16)28-20)15-6-4-8-19(23-15)29(26,27)18-7-3-2-5-14(18)21;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;12-10-6-3-7-11(14-10)17(15,16)9-5-2-1-4-8(9)13;12-10-6-3-7-11(14-10)15-9-5-2-1-4-8(9)13;7-5-3-1-2-4-6(5)8;6-4-2-1-3-5(7)8-4/h2-11H,1H3,(H,22,24,25);6-8H,1-5H3,(H,17,18,19);1-7H;1-7H;1-4,8H;1-3H.
What are the key properties of 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?
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 has a molecular weight of 1533.25 g/mol, XLogP of 18.08, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158688473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).