4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid

C15H17NO3S — CID 116732286

IUPAC4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCCCC(OC)c1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C15H17NO3S/c1-3-4-13(19-2)14-16-12(9-20-14)10-5-7-11(8-6-10)15(17)18/h5-9,13H,3-4H2,1-2H3,(H,17,18)
InChIKeyYOYFGFCZHBCOGY-UHFFFAOYSA-N
MW291.37 g/mol
LogP4.00
Rot. Bonds6

About 4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid

4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 116732286) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID116732286
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCCCC(OC)c1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C15H17NO3S/c1-3-4-13(19-2)14-16-12(9-20-14)10-5-7-11(8-6-10)15(17)18/h5-9,13H,3-4H2,1-2H3,(H,17,18)
InChIKeyYOYFGFCZHBCOGY-UHFFFAOYSA-N
XLogP4.00
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid
CID 58256969
2-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 116727506
4-[2-(2-methoxyethyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152487
4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 58256826
2-(1-methoxybutyl)-4-propyl-1,3-thiazole
CID 116734629
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid
CID 59807342
4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid
CID 65140990
3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 116732299
ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate
CID 86718617
4-(2-hydrazinyl-1,3-thiazol-4-yl)benzoic acid
CID 7174481
4-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 23889662

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid (CID 116732286) is 4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid is CCCC(OC)c1nc(-c2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is YOYFGFCZHBCOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-4-13(19-2)14-16-12(9-20-14)10-5-7-11(8-6-10)15(17)18/h5-9,13H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid?
4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 291.37 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 116732286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).