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

C8H10N2O4S2 — CID 102770094

IUPACmethyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)CSc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H10N2O4S2/c1-5(7(11)14-2)4-15-8-9-3-6(16-8)10(12)13/h3,5H,4H2,1-2H3
InChIKeyBKONXPUNWCHDSM-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.95
Rot. Bonds5

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

methyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate (PubChem CID 102770094) has the molecular formula C8H10N2O4S2 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate
PubChem CID102770094
Molecular FormulaC8H10N2O4S2
Molecular Weight262.31 g/mol
Exact Mass262.01
IUPAC Namemethyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)CSc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H10N2O4S2/c1-5(7(11)14-2)4-15-8-9-3-6(16-8)10(12)13/h3,5H,4H2,1-2H3
InChIKeyBKONXPUNWCHDSM-UHFFFAOYSA-N
XLogP1.95
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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 methyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate (CID 102770094) is methyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate is COC(=O)C(C)CSc1ncc([N+](=O)[O-])s1.
What is the InChIKey of methyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate?
The InChIKey is BKONXPUNWCHDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S2/c1-5(7(11)14-2)4-15-8-9-3-6(16-8)10(12)13/h3,5H,4H2,1-2H3.
What are the key properties of methyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate?
methyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate has a molecular weight of 262.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 102770094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).