2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid

C13H15NO2S2 — CID 79404450

IUPAC2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid
SMILESCCCCc1nc(-c2ccc(CC(=O)O)s2)cs1
InChIInChI=1S/C13H15NO2S2/c1-2-3-4-12-14-10(8-17-12)11-6-5-9(18-11)7-13(15)16/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyDYCYCWFGGITALI-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.84
Rot. Bonds6

About 2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid

2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid (PubChem CID 79404450) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid
PubChem CID79404450
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid
SMILESCCCCc1nc(-c2ccc(CC(=O)O)s2)cs1
InChIInChI=1S/C13H15NO2S2/c1-2-3-4-12-14-10(8-17-12)11-6-5-9(18-11)7-13(15)16/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyDYCYCWFGGITALI-UHFFFAOYSA-N
XLogP3.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid (CID 79404450) is 2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid is CCCCc1nc(-c2ccc(CC(=O)O)s2)cs1.
What is the InChIKey of 2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid?
The InChIKey is DYCYCWFGGITALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-2-3-4-12-14-10(8-17-12)11-6-5-9(18-11)7-13(15)16/h5-6,8H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid?
2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid has a molecular weight of 281.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-butyl-1,3-thiazol-4-yl)thiophen-2-yl]acetic acid is sourced from PubChem (CID 79404450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).