4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole

C19H27NO5S2 — CID 47061219

IUPAC4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
SMILESCCCCOCCS(=O)(=O)Cc1csc(-c2ccc(OCC)c(OC)c2)n1
InChIInChI=1S/C19H27NO5S2/c1-4-6-9-24-10-11-27(21,22)14-16-13-26-19(20-16)15-7-8-17(25-5-2)18(12-15)23-3/h7-8,12-13H,4-6,9-11,14H2,1-3H3
InChIKeyYPWYLYBNWGZVTN-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.95
Rot. Bonds12

About 4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole

4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole (PubChem CID 47061219) has the molecular formula C19H27NO5S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
PubChem CID47061219
Molecular FormulaC19H27NO5S2
Molecular Weight413.56 g/mol
Exact Mass413.13
IUPAC Name4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
SMILESCCCCOCCS(=O)(=O)Cc1csc(-c2ccc(OCC)c(OC)c2)n1
InChIInChI=1S/C19H27NO5S2/c1-4-6-9-24-10-11-27(21,22)14-16-13-26-19(20-16)15-7-8-17(25-5-2)18(12-15)23-3/h7-8,12-13H,4-6,9-11,14H2,1-3H3
InChIKeyYPWYLYBNWGZVTN-UHFFFAOYSA-N
XLogP3.95
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 112816975
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 4826071
2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 31872902
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate
CID 55552857
N'-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-4-ethoxy-3-methoxybenzohydrazide
CID 55454356
N-cyclopropyl-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066159
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole (CID 47061219) is 4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole is CCCCOCCS(=O)(=O)Cc1csc(-c2ccc(OCC)c(OC)c2)n1.
What is the InChIKey of 4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The InChIKey is YPWYLYBNWGZVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S2/c1-4-6-9-24-10-11-27(21,22)14-16-13-26-19(20-16)15-7-8-17(25-5-2)18(12-15)23-3/h7-8,12-13H,4-6,9-11,14H2,1-3H3.
What are the key properties of 4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole has a molecular weight of 413.56 g/mol, XLogP of 3.95, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 47061219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).