[2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate

C8H6ClN3O2S — CID 175274007

IUPAC[2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate
SMILESCC(=O)Oc1sc(Cl)nc1-c1ccn[nH]1
InChIInChI=1S/C8H6ClN3O2S/c1-4(13)14-7-6(11-8(9)15-7)5-2-3-10-12-5/h2-3H,1H3,(H,10,12)
InChIKeyBPPYKWWSQGLYAK-UHFFFAOYSA-N
MW243.67 g/mol
LogP2.11
Rot. Bonds2

About [2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate

[2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate (PubChem CID 175274007) has the molecular formula C8H6ClN3O2S and a molecular weight of 243.67 g/mol. Its IUPAC name is [2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate.

Molecular Properties

Compound Name[2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate
PubChem CID175274007
Molecular FormulaC8H6ClN3O2S
Molecular Weight243.67 g/mol
Exact Mass242.99
IUPAC Name[2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate
SMILESCC(=O)Oc1sc(Cl)nc1-c1ccn[nH]1
InChIInChI=1S/C8H6ClN3O2S/c1-4(13)14-7-6(11-8(9)15-7)5-2-3-10-12-5/h2-3H,1H3,(H,10,12)
InChIKeyBPPYKWWSQGLYAK-UHFFFAOYSA-N
XLogP2.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate?
The IUPAC name of [2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate (CID 175274007) is [2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate.
What is the SMILES notation for [2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate?
The canonical SMILES for [2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate is CC(=O)Oc1sc(Cl)nc1-c1ccn[nH]1.
What is the InChIKey of [2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate?
The InChIKey is BPPYKWWSQGLYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2S/c1-4(13)14-7-6(11-8(9)15-7)5-2-3-10-12-5/h2-3H,1H3,(H,10,12).
What are the key properties of [2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate?
[2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate has a molecular weight of 243.67 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl] acetate is sourced from PubChem (CID 175274007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).