4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole

C18H17BrN2O4S2 — CID 112816975

IUPAC4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CS(=O)(=O)c3ccc(Br)cn3)cs2)cc1OC
InChIInChI=1S/C18H17BrN2O4S2/c1-3-25-15-6-4-12(8-16(15)24-2)18-21-14(10-26-18)11-27(22,23)17-7-5-13(19)9-20-17/h4-10H,3,11H2,1-2H3
InChIKeyFECAMYDORKTWJZ-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.35
Rot. Bonds7

About 4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole

4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole (PubChem CID 112816975) has the molecular formula C18H17BrN2O4S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
PubChem CID112816975
Molecular FormulaC18H17BrN2O4S2
Molecular Weight469.38 g/mol
Exact Mass467.98
IUPAC Name4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CS(=O)(=O)c3ccc(Br)cn3)cs2)cc1OC
InChIInChI=1S/C18H17BrN2O4S2/c1-3-25-15-6-4-12(8-16(15)24-2)18-21-14(10-26-18)11-27(22,23)17-7-5-13(19)9-20-17/h4-10H,3,11H2,1-2H3
InChIKeyFECAMYDORKTWJZ-UHFFFAOYSA-N
XLogP4.35
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 47061219
2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 31872902
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 47022727
6-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55596334
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 4826071
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
N'-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-4-ethoxy-3-methoxybenzohydrazide
CID 55454356
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate
CID 16513311
4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 47093603

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole (CID 112816975) is 4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole is CCOc1ccc(-c2nc(CS(=O)(=O)c3ccc(Br)cn3)cs2)cc1OC.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The InChIKey is FECAMYDORKTWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S2/c1-3-25-15-6-4-12(8-16(15)24-2)18-21-14(10-26-18)11-27(22,23)17-7-5-13(19)9-20-17/h4-10H,3,11H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole has a molecular weight of 469.38 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 112816975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).