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

C14H13N3O2S2 — CID 83091754

IUPAC2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
SMILESCc1nn(C)cc1-c1nc(-c2ccc(CC(=O)O)s2)cs1
InChIInChI=1S/C14H13N3O2S2/c1-8-10(6-17(2)16-8)14-15-11(7-20-14)12-4-3-9(21-12)5-13(18)19/h3-4,6-7H,5H2,1-2H3,(H,18,19)
InChIKeyJVWMBUXMOMWUSM-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.21
Rot. Bonds4

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

2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (PubChem CID 83091754) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
PubChem CID83091754
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
SMILESCc1nn(C)cc1-c1nc(-c2ccc(CC(=O)O)s2)cs1
InChIInChI=1S/C14H13N3O2S2/c1-8-10(6-17(2)16-8)14-15-11(7-20-14)12-4-3-9(21-12)5-13(18)19/h3-4,6-7H,5H2,1-2H3,(H,18,19)
InChIKeyJVWMBUXMOMWUSM-UHFFFAOYSA-N
XLogP3.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (CID 83091754) is 2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is Cc1nn(C)cc1-c1nc(-c2ccc(CC(=O)O)s2)cs1.
What is the InChIKey of 2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The InChIKey is JVWMBUXMOMWUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-8-10(6-17(2)16-8)14-15-11(7-20-14)12-4-3-9(21-12)5-13(18)19/h3-4,6-7H,5H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid has a molecular weight of 319.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 83091754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).