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

C11H12N2O2S — CID 16793348

IUPAC2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(C)n1-c1nc(CC(=O)O)cs1
InChIInChI=1S/C11H12N2O2S/c1-7-3-4-8(2)13(7)11-12-9(6-16-11)5-10(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyNKTLWAFEJJIOJB-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.18
Rot. Bonds3

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

2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 16793348) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID16793348
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(C)n1-c1nc(CC(=O)O)cs1
InChIInChI=1S/C11H12N2O2S/c1-7-3-4-8(2)13(7)11-12-9(6-16-11)5-10(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyNKTLWAFEJJIOJB-UHFFFAOYSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid (CID 16793348) is 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid is Cc1ccc(C)n1-c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is NKTLWAFEJJIOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-3-4-8(2)13(7)11-12-9(6-16-11)5-10(14)15/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 236.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 16793348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).