3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid

C14H23NO2S — CID 82432457

IUPAC3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid
SMILESCCCc1nc(C(CC)CC)sc1CCC(=O)O
InChIInChI=1S/C14H23NO2S/c1-4-7-11-12(8-9-13(16)17)18-14(15-11)10(5-2)6-3/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyVFLWTBQTIHPHEC-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.02
Rot. Bonds8

About 3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid

3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid (PubChem CID 82432457) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid
PubChem CID82432457
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid
SMILESCCCc1nc(C(CC)CC)sc1CCC(=O)O
InChIInChI=1S/C14H23NO2S/c1-4-7-11-12(8-9-13(16)17)18-14(15-11)10(5-2)6-3/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyVFLWTBQTIHPHEC-UHFFFAOYSA-N
XLogP4.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid
CID 82432359
3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid
CID 82432135
3-(2-phenyl-4-propyl-1,3-thiazol-5-yl)propanoic acid
CID 82431422
2-pentan-3-yl-4-propyl-1,3-thiazole-5-carbohydrazide
CID 82432460
3-[2-(4-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid
CID 82432663
3-(4-ethyl-2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82428151
2-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propan-2-amine
CID 82432448
1-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)ethanamine
CID 82432458
3-[2-(3-methylpiperidin-1-yl)-4-propyl-1,3-thiazol-5-yl]propanoic acid
CID 82433351
1-(4-ethyl-2-pentan-3-yl-1,3-thiazol-5-yl)ethanone
CID 82429689
2-(2,4-dipropyl-1,3-thiazol-5-yl)acetic acid
CID 82431548
5-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-amine
CID 82432451

Frequently Asked Questions

What is the IUPAC name of 3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid (CID 82432457) is 3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid is CCCc1nc(C(CC)CC)sc1CCC(=O)O.
What is the InChIKey of 3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid?
The InChIKey is VFLWTBQTIHPHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-4-7-11-12(8-9-13(16)17)18-14(15-11)10(5-2)6-3/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid?
3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid has a molecular weight of 269.41 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pentan-3-yl-4-propyl-1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 82432457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).