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

C72H67BCl4N8O12S6 — CID 161483780

IUPAC2-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
SMILESCC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.COc1ccc(S(=O)(=O)c2cccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1.COc1ccc(S(=O)(=O)c2cccc(Cl)n2)cc1.COc1ccc(S)cc1.COc1ccc(Sc2cccc(Cl)n2)cc1.Clc1cccc(Cl)n1
InChIInChI=1S/C21H17N3O4S2.C15H19BN2O3S.C12H10ClNO3S.C12H10ClNOS.C7H8OS.C5H3Cl2N/c1-13(25)22-21-24-18-11-6-14(12-19(18)29-21)17-4-3-5-20(23-17)30(26,27)16-9-7-15(28-2)8-10-16;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;1-17-9-5-7-10(8-6-9)18(15,16)12-4-2-3-11(13)14-12;1-15-9-5-7-10(8-6-9)16-12-4-2-3-11(13)14-12;1-8-6-2-4-7(9)5-3-6;6-4-2-1-3-5(7)8-4/h3-12H,1-2H3,(H,22,24,25);6-8H,1-5H3,(H,17,18,19);2-8H,1H3;2-8H,1H3;2-5,9H,1H3;1-3H
InChIKeyWESBQFBXVQQWAT-UHFFFAOYSA-N
MW1581.40 g/mol
LogP17.56
Rot. Bonds14

About 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

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 (PubChem CID 161483780) has the molecular formula C72H67BCl4N8O12S6 and a molecular weight of 1581.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID161483780
Molecular FormulaC72H67BCl4N8O12S6
Molecular Weight1581.40 g/mol
Exact Mass1578.20
IUPAC Name2-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
SMILESCC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.COc1ccc(S(=O)(=O)c2cccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1.COc1ccc(S(=O)(=O)c2cccc(Cl)n2)cc1.COc1ccc(S)cc1.COc1ccc(Sc2cccc(Cl)n2)cc1.Clc1cccc(Cl)n1
InChIInChI=1S/C21H17N3O4S2.C15H19BN2O3S.C12H10ClNO3S.C12H10ClNOS.C7H8OS.C5H3Cl2N/c1-13(25)22-21-24-18-11-6-14(12-19(18)29-21)17-4-3-5-20(23-17)30(26,27)16-9-7-15(28-2)8-10-16;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;1-17-9-5-7-10(8-6-9)18(15,16)12-4-2-3-11(13)14-12;1-15-9-5-7-10(8-6-9)16-12-4-2-3-11(13)14-12;1-8-6-2-4-7(9)5-3-6;6-4-2-1-3-5(7)8-4/h3-12H,1-2H3,(H,22,24,25);6-8H,1-5H3,(H,17,18,19);2-8H,1H3;2-8H,1H3;2-5,9H,1H3;1-3H
InChIKeyWESBQFBXVQQWAT-UHFFFAOYSA-N
XLogP17.56
TPSA259.20 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.40
LogP ≤ 517.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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-(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 with MolForge

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.COc1ccc(S(=O)(=O)c2cccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1.COc1ccc(S(=O)(=O)c2cccc(Cl)n2)cc1.COc1ccc(S)cc1.COc1ccc(Sc2cccc(Cl)n2)cc1.Clc1cccc(Cl)n1.
What is the InChIKey of 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?
The InChIKey is WESBQFBXVQQWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2.C15H19BN2O3S.C12H10ClNO3S.C12H10ClNOS.C7H8OS.C5H3Cl2N/c1-13(25)22-21-24-18-11-6-14(12-19(18)29-21)17-4-3-5-20(23-17)30(26,27)16-9-7-15(28-2)8-10-16;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;1-17-9-5-7-10(8-6-9)18(15,16)12-4-2-3-11(13)14-12;1-15-9-5-7-10(8-6-9)16-12-4-2-3-11(13)14-12;1-8-6-2-4-7(9)5-3-6;6-4-2-1-3-5(7)8-4/h3-12H,1-2H3,(H,22,24,25);6-8H,1-5H3,(H,17,18,19);2-8H,1H3;2-8H,1H3;2-5,9H,1H3;1-3H.
What are the key properties of 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?
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 has a molecular weight of 1581.40 g/mol, XLogP of 17.56, 14 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161483780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).