[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate

C15H17N3O5S — CID 4618137

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCN(C(=O)COC(=O)c1n[nH]c2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O5S/c1-18(10-6-7-24(21,22)9-10)13(19)8-23-15(20)14-11-4-2-3-5-12(11)16-17-14/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeySLFCKHXJKDRNJC-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.37
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 4618137) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID4618137
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCN(C(=O)COC(=O)c1n[nH]c2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O5S/c1-18(10-6-7-24(21,22)9-10)13(19)8-23-15(20)14-11-4-2-3-5-12(11)16-17-14/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeySLFCKHXJKDRNJC-UHFFFAOYSA-N
XLogP0.37
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 4618137) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate is CN(C(=O)COC(=O)c1n[nH]c2ccccc12)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is SLFCKHXJKDRNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-18(10-6-7-24(21,22)9-10)13(19)8-23-15(20)14-11-4-2-3-5-12(11)16-17-14/h2-5,10H,6-9H2,1H3,(H,16,17).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 4618137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).