methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate

C7H8N2O6S2 — CID 100613762

IUPACmethyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H8N2O6S2/c1-15-6(10)2-3-17(13,14)7-8-4-5(16-7)9(11)12/h4H,2-3H2,1H3
InChIKeyXZHQKUNRSQPFEY-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.39
Rot. Bonds5

About methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate

methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate (PubChem CID 100613762) has the molecular formula C7H8N2O6S2 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate
PubChem CID100613762
Molecular FormulaC7H8N2O6S2
Molecular Weight280.28 g/mol
Exact Mass279.98
IUPAC Namemethyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H8N2O6S2/c1-15-6(10)2-3-17(13,14)7-8-4-5(16-7)9(11)12/h4H,2-3H2,1H3
InChIKeyXZHQKUNRSQPFEY-UHFFFAOYSA-N
XLogP0.39
TPSA116.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate?
The IUPAC name of methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate (CID 100613762) is methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate?
The canonical SMILES for methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate is COC(=O)CCS(=O)(=O)c1ncc([N+](=O)[O-])s1.
What is the InChIKey of methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate?
The InChIKey is XZHQKUNRSQPFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O6S2/c1-15-6(10)2-3-17(13,14)7-8-4-5(16-7)9(11)12/h4H,2-3H2,1H3.
What are the key properties of methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate?
methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate has a molecular weight of 280.28 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate is sourced from PubChem (CID 100613762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).