2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane

C42H49BrCl3N9O3S3 — CID 157405621

IUPAC2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
SMILESCc1ccc(C(C)S(C)(=O)=Nc2ccc(Cl)cn2)cn1.Cc1ccc(C(C)S(C)(=O)=Nc2ccc(Cl)cn2)cn1.Clc1ccc(Br)nc1.[H]N=S(C)(=O)C(C)c1ccc(C)nc1
InChIInChI=1S/2C14H16ClN3OS.C9H14N2OS.C5H3BrClN/c2*1-10-4-5-12(8-16-10)11(2)20(3,19)18-14-7-6-13(15)9-17-14;1-7-4-5-9(6-11-7)8(2)13(3,10)12;6-5-2-1-4(7)3-8-5/h2*4-9,11H,1-3H3;4-6,8,10H,1-3H3;1-3H
InChIKeyBNRIXXGOPCUKJC-UHFFFAOYSA-N
MW1010.38 g/mol
LogP12.48
Rot. Bonds8

About 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane

2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane (PubChem CID 157405621) has the molecular formula C42H49BrCl3N9O3S3 and a molecular weight of 1010.38 g/mol. Its IUPAC name is 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane.

Molecular Properties

Compound Name2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
PubChem CID157405621
Molecular FormulaC42H49BrCl3N9O3S3
Molecular Weight1010.38 g/mol
Exact Mass1007.14
IUPAC Name2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
SMILESCc1ccc(C(C)S(C)(=O)=Nc2ccc(Cl)cn2)cn1.Cc1ccc(C(C)S(C)(=O)=Nc2ccc(Cl)cn2)cn1.Clc1ccc(Br)nc1.[H]N=S(C)(=O)C(C)c1ccc(C)nc1
InChIInChI=1S/2C14H16ClN3OS.C9H14N2OS.C5H3BrClN/c2*1-10-4-5-12(8-16-10)11(2)20(3,19)18-14-7-6-13(15)9-17-14;1-7-4-5-9(6-11-7)8(2)13(3,10)12;6-5-2-1-4(7)3-8-5/h2*4-9,11H,1-3H3;4-6,8,10H,1-3H3;1-3H
InChIKeyBNRIXXGOPCUKJC-UHFFFAOYSA-N
XLogP12.48
TPSA177.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.38
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane
CID 159598505
2-Bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane
CID 160154410
2-Bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane
CID 160731635
2-Bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-lambda6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-lambda6-sulfane
CID 157089989
2-Bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-lambda6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-lambda6-sulfane
CID 157913769
Bis(methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-lambda6-sulfane);methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-pyridin-2-ylimino-lambda6-sulfane
CID 158514006
2-Bromo-3-methylpyridine;2-chloro-3-methylpyridine;3-chloro-5-methylpyridine;3,6-dimethyl-2-nitropyridine;2,5-dimethylpyridine;3,5-dimethylpyridine;ethane;methane;3-methyl-2-nitropyridine;3-methylpyridine
CID 159268741
3-Bromo-5-fluoropyridin-2-amine;3-(5-chloro-2-pyridin-3-yl-4-pyridinyl)-5-fluoropyridin-2-amine;(5-chloro-2-pyridin-3-yl-4-pyridinyl)-trimethylstannane;methane
CID 160541513

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?
The IUPAC name of 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane (CID 157405621) is 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane.
What is the SMILES notation for 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?
The canonical SMILES for 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane is Cc1ccc(C(C)S(C)(=O)=Nc2ccc(Cl)cn2)cn1.Cc1ccc(C(C)S(C)(=O)=Nc2ccc(Cl)cn2)cn1.Clc1ccc(Br)nc1.[H]N=S(C)(=O)C(C)c1ccc(C)nc1.
What is the InChIKey of 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?
The InChIKey is BNRIXXGOPCUKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16ClN3OS.C9H14N2OS.C5H3BrClN/c2*1-10-4-5-12(8-16-10)11(2)20(3,19)18-14-7-6-13(15)9-17-14;1-7-4-5-9(6-11-7)8(2)13(3,10)12;6-5-2-1-4(7)3-8-5/h2*4-9,11H,1-3H3;4-6,8,10H,1-3H3;1-3H.
What are the key properties of 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?
2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane has a molecular weight of 1010.38 g/mol, XLogP of 12.48, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane is sourced from PubChem (CID 157405621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).