4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid

C17H21NO4S — CID 15952013

IUPAC4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid
SMILESCCCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIInChI=1S/C17H21NO4S/c1-3-4-9-21-10-11-22-15-12(2)23-16(18-15)13-5-7-14(8-6-13)17(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)
InChIKeySSPMOLOIDUBZFG-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.01
Rot. Bonds9

About 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid

4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid (PubChem CID 15952013) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid
PubChem CID15952013
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid
SMILESCCCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIInChI=1S/C17H21NO4S/c1-3-4-9-21-10-11-22-15-12(2)23-16(18-15)13-5-7-14(8-6-13)17(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)
InChIKeySSPMOLOIDUBZFG-UHFFFAOYSA-N
XLogP4.01
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid (CID 15952013) is 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid is CCCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C.
What is the InChIKey of 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is SSPMOLOIDUBZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-3-4-9-21-10-11-22-15-12(2)23-16(18-15)13-5-7-14(8-6-13)17(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid?
4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 335.43 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 15952013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).