6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one

C13H14N4O2S2 — CID 58935788

IUPAC6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NOCCSc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C13H14N4O2S2/c1-8-7-14-13(21-8)17-19-4-5-20-9-2-3-10-11(6-9)15-16-12(10)18/h2-3,6-7H,4-5H2,1H3,(H,14,17)(H2,15,16,18)
InChIKeyWKMKJBAFTZVNKP-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.76
Rot. Bonds6

About 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one

6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one (PubChem CID 58935788) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one
PubChem CID58935788
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NOCCSc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C13H14N4O2S2/c1-8-7-14-13(21-8)17-19-4-5-20-9-2-3-10-11(6-9)15-16-12(10)18/h2-3,6-7H,4-5H2,1H3,(H,14,17)(H2,15,16,18)
InChIKeyWKMKJBAFTZVNKP-UHFFFAOYSA-N
XLogP2.76
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one (CID 58935788) is 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one is Cc1cnc(NOCCSc2ccc3c(=O)[nH][nH]c3c2)s1.
What is the InChIKey of 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one?
The InChIKey is WKMKJBAFTZVNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-8-7-14-13(21-8)17-19-4-5-20-9-2-3-10-11(6-9)15-16-12(10)18/h2-3,6-7H,4-5H2,1H3,(H,14,17)(H2,15,16,18).
What are the key properties of 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one?
6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one has a molecular weight of 322.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]oxyethylsulfanyl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).