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

C13H15N5O2S — CID 58935916

IUPAC6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C13H15N5O2S/c1-8-7-15-13(21-8)14-4-5-20-18-9-2-3-10-11(6-9)16-17-12(10)19/h2-3,6-7,18H,4-5H2,1H3,(H,14,15)(H2,16,17,19)
InChIKeyVSVLHNIICSHZEY-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.08
Rot. Bonds6

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

6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one (PubChem CID 58935916) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one
PubChem CID58935916
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C13H15N5O2S/c1-8-7-15-13(21-8)14-4-5-20-18-9-2-3-10-11(6-9)16-17-12(10)19/h2-3,6-7,18H,4-5H2,1H3,(H,14,15)(H2,16,17,19)
InChIKeyVSVLHNIICSHZEY-UHFFFAOYSA-N
XLogP2.08
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.08
H-Bond Donors ≤ 54
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]ethoxyamino]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one (CID 58935916) is 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one is Cc1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)s1.
What is the InChIKey of 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one?
The InChIKey is VSVLHNIICSHZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-8-7-15-13(21-8)14-4-5-20-18-9-2-3-10-11(6-9)16-17-12(10)19/h2-3,6-7,18H,4-5H2,1H3,(H,14,15)(H2,16,17,19).
What are the key properties of 6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one?
6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one has a molecular weight of 305.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 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]ethoxyamino]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).