7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione

C12H12N4O4S — CID 18706540

IUPAC7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CN3CCSC3)c2[nH]c1=O
InChIInChI=1S/C12H12N4O4S/c17-11-12(18)14-10-7(5-15-1-2-21-6-15)3-8(16(19)20)4-9(10)13-11/h3-4H,1-2,5-6H2,(H,13,17)(H,14,18)
InChIKeyXLLKWUOHBHMOHF-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.63
Rot. Bonds3

About 7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione

7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 18706540) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID18706540
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CN3CCSC3)c2[nH]c1=O
InChIInChI=1S/C12H12N4O4S/c17-11-12(18)14-10-7(5-15-1-2-21-6-15)3-8(16(19)20)4-9(10)13-11/h3-4H,1-2,5-6H2,(H,13,17)(H,14,18)
InChIKeyXLLKWUOHBHMOHF-UHFFFAOYSA-N
XLogP0.63
TPSA112.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione (CID 18706540) is 7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])cc(CN3CCSC3)c2[nH]c1=O.
What is the InChIKey of 7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is XLLKWUOHBHMOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c17-11-12(18)14-10-7(5-15-1-2-21-6-15)3-8(16(19)20)4-9(10)13-11/h3-4H,1-2,5-6H2,(H,13,17)(H,14,18).
What are the key properties of 7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione?
7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 308.32 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 18706540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).