2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole

C9H9N3S2 — CID 69000852

IUPAC2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole
SMILESC=CC(Sc1nccs1)c1cn[nH]c1
InChIInChI=1S/C9H9N3S2/c1-2-8(7-5-11-12-6-7)14-9-10-3-4-13-9/h2-6,8H,1H2,(H,11,12)
InChIKeyXYTNVWSPWBSORP-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.89
Rot. Bonds4

About 2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole

2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole (PubChem CID 69000852) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole
PubChem CID69000852
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole
SMILESC=CC(Sc1nccs1)c1cn[nH]c1
InChIInChI=1S/C9H9N3S2/c1-2-8(7-5-11-12-6-7)14-9-10-3-4-13-9/h2-6,8H,1H2,(H,11,12)
InChIKeyXYTNVWSPWBSORP-UHFFFAOYSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole?
The IUPAC name of 2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole (CID 69000852) is 2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole is C=CC(Sc1nccs1)c1cn[nH]c1.
What is the InChIKey of 2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole?
The InChIKey is XYTNVWSPWBSORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c1-2-8(7-5-11-12-6-7)14-9-10-3-4-13-9/h2-6,8H,1H2,(H,11,12).
What are the key properties of 2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole?
2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole has a molecular weight of 223.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-pyrazol-4-yl)prop-2-enylsulfanyl]-1,3-thiazole is sourced from PubChem (CID 69000852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).