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

C14H14N4O3S — CID 58936331

IUPAC(3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCc1cnc(NCCC(=O)Oc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C14H14N4O3S/c1-8-7-16-14(22-8)15-5-4-12(19)21-9-2-3-10-11(6-9)17-18-13(10)20/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H2,17,18,20)
InChIKeyXHQPDOJGVISSCU-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.03
Rot. Bonds5

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

(3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate (PubChem CID 58936331) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Name(3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
PubChem CID58936331
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name(3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCc1cnc(NCCC(=O)Oc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C14H14N4O3S/c1-8-7-16-14(22-8)15-5-4-12(19)21-9-2-3-10-11(6-9)17-18-13(10)20/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H2,17,18,20)
InChIKeyXHQPDOJGVISSCU-UHFFFAOYSA-N
XLogP2.03
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
The IUPAC name of (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate (CID 58936331) is (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate.
What is the SMILES notation for (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
The canonical SMILES for (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate is Cc1cnc(NCCC(=O)Oc2ccc3c(=O)[nH][nH]c3c2)s1.
What is the InChIKey of (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
The InChIKey is XHQPDOJGVISSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-8-7-16-14(22-8)15-5-4-12(19)21-9-2-3-10-11(6-9)17-18-13(10)20/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H2,17,18,20).
What are the key properties of (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
(3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate has a molecular weight of 318.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate is sourced from PubChem (CID 58936331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).