5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole

C16H13BrN2O3S2 — CID 158363324

IUPAC5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)Cc1cncc(-c2cncs2)c1
InChIInChI=1S/C16H13BrN2O3S2/c1-22-14-3-2-13(17)5-16(14)24(20,21)9-11-4-12(7-18-6-11)15-8-19-10-23-15/h2-8,10H,9H2,1H3
InChIKeyYQPBCQCIPIBDIX-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.95
Rot. Bonds5

About 5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole

5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole (PubChem CID 158363324) has the molecular formula C16H13BrN2O3S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole
PubChem CID158363324
Molecular FormulaC16H13BrN2O3S2
Molecular Weight425.33 g/mol
Exact Mass423.96
IUPAC Name5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)Cc1cncc(-c2cncs2)c1
InChIInChI=1S/C16H13BrN2O3S2/c1-22-14-3-2-13(17)5-16(14)24(20,21)9-11-4-12(7-18-6-11)15-8-19-10-23-15/h2-8,10H,9H2,1H3
InChIKeyYQPBCQCIPIBDIX-UHFFFAOYSA-N
XLogP3.95
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-3-pyridinyl]pyrimidine
CID 149046563
3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(2-methoxyphenyl)pyridine;3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(4-methylphenyl)pyridine;3-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-(2-methoxyphenyl)pyridine;bis(3-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-5-(4-methylphenyl)pyridine);3-[(2,5-dimethoxyphenyl)sulfonylmethyl]-5-(2-methoxyphenyl)pyridine;3-[(2,5-dimethoxyphenyl)sulfonylmethyl]-5-(2-methylphenyl)pyridine;3-[(2,5-dimethoxyphenyl)sulfonylmethyl]-5-(4-methylphenyl)pyridine
CID 162098999
5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide
CID 148661619
methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate
CID 148788780
3-[[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylmethyl]-5-pyridin-2-ylpyridine
CID 157422960
5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 146687809
3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
CID 116855306
3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid
CID 167552258
5-bromo-2-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 60824545
4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene
CID 23466497
5-bromo-2-methoxy-N-[[4-(thiadiazol-4-yl)phenyl]methyl]benzenesulfonamide
CID 25047813
5-(4-fluoro-3-methoxyphenyl)-1,3-thiazole
CID 91229568

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole?
The IUPAC name of 5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole (CID 158363324) is 5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole?
The canonical SMILES for 5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole is COc1ccc(Br)cc1S(=O)(=O)Cc1cncc(-c2cncs2)c1.
What is the InChIKey of 5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole?
The InChIKey is YQPBCQCIPIBDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S2/c1-22-14-3-2-13(17)5-16(14)24(20,21)9-11-4-12(7-18-6-11)15-8-19-10-23-15/h2-8,10H,9H2,1H3.
What are the key properties of 5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole?
5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole has a molecular weight of 425.33 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 158363324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).