3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid

C20H19NO3S — CID 70842823

IUPAC3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H19NO3S/c1-14(11-19(22)23)15-7-9-18(10-8-15)24-12-17-13-25-20(21-17)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,22,23)
InChIKeyNWZVGZYGAITGGX-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.97
Rot. Bonds7

About 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid

3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid (PubChem CID 70842823) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid
PubChem CID70842823
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H19NO3S/c1-14(11-19(22)23)15-7-9-18(10-8-15)24-12-17-13-25-20(21-17)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,22,23)
InChIKeyNWZVGZYGAITGGX-UHFFFAOYSA-N
XLogP4.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid
CID 70842742
1-[4-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]phenyl]ethanol
CID 18956566
2-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]acetic acid
CID 86776513
2-[2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68884558
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 35343656
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 55569851
2-[2-[4-[(4-phenylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745304
3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid
CID 62828179
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid
CID 70842789

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid (CID 70842823) is 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(OCc2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid?
The InChIKey is NWZVGZYGAITGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-14(11-19(22)23)15-7-9-18(10-8-15)24-12-17-13-25-20(21-17)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,22,23).
What are the key properties of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid?
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid has a molecular weight of 353.44 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid is sourced from PubChem (CID 70842823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).