2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole

C7H7N3S2 — CID 68936594

IUPAC2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole
SMILESc1csc(SCc2cn[nH]c2)n1
InChIInChI=1S/C7H7N3S2/c1-2-11-7(8-1)12-5-6-3-9-10-4-6/h1-4H,5H2,(H,9,10)
InChIKeyNRQOSRBSJRAQQC-UHFFFAOYSA-N
MW197.29 g/mol
LogP2.16
Rot. Bonds3

About 2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole

2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole (PubChem CID 68936594) has the molecular formula C7H7N3S2 and a molecular weight of 197.29 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole
PubChem CID68936594
Molecular FormulaC7H7N3S2
Molecular Weight197.29 g/mol
Exact Mass197.01
IUPAC Name2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole
SMILESc1csc(SCc2cn[nH]c2)n1
InChIInChI=1S/C7H7N3S2/c1-2-11-7(8-1)12-5-6-3-9-10-4-6/h1-4H,5H2,(H,9,10)
InChIKeyNRQOSRBSJRAQQC-UHFFFAOYSA-N
XLogP2.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole?
The IUPAC name of 2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole (CID 68936594) is 2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole?
The canonical SMILES for 2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole is c1csc(SCc2cn[nH]c2)n1.
What is the InChIKey of 2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole?
The InChIKey is NRQOSRBSJRAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S2/c1-2-11-7(8-1)12-5-6-3-9-10-4-6/h1-4H,5H2,(H,9,10).
What are the key properties of 2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole?
2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole has a molecular weight of 197.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-ylmethylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 68936594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).