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

C14H12N4O4S — CID 58936297

IUPAC(3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate
SMILESCc1cnc(NC(=O)CC(=O)Oc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C14H12N4O4S/c1-7-6-15-14(23-7)16-11(19)5-12(20)22-8-2-3-9-10(4-8)17-18-13(9)21/h2-4,6H,5H2,1H3,(H,15,16,19)(H2,17,18,21)
InChIKeyYJUFGWMQGOWOKN-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.56
Rot. Bonds4

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

(3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate (PubChem CID 58936297) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Name(3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate
PubChem CID58936297
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name(3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate
SMILESCc1cnc(NC(=O)CC(=O)Oc2ccc3c(=O)[nH][nH]c3c2)s1
InChIInChI=1S/C14H12N4O4S/c1-7-6-15-14(23-7)16-11(19)5-12(20)22-8-2-3-9-10(4-8)17-18-13(9)21/h2-4,6H,5H2,1H3,(H,15,16,19)(H2,17,18,21)
InChIKeyYJUFGWMQGOWOKN-UHFFFAOYSA-N
XLogP1.56
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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]-3-oxopropanoate?
The IUPAC name of (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate (CID 58936297) is (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate.
What is the SMILES notation for (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate?
The canonical SMILES for (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate is Cc1cnc(NC(=O)CC(=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]-3-oxopropanoate?
The InChIKey is YJUFGWMQGOWOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-7-6-15-14(23-7)16-11(19)5-12(20)22-8-2-3-9-10(4-8)17-18-13(9)21/h2-4,6H,5H2,1H3,(H,15,16,19)(H2,17,18,21).
What are the key properties of (3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate?
(3-oxo-1,2-dihydroindazol-6-yl) 3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate has a molecular weight of 332.34 g/mol, XLogP of 1.56, 4 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]-3-oxopropanoate is sourced from PubChem (CID 58936297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).