1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate

C13H8N2O4S2 — CID 2324569

IUPAC1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H8N2O4S2/c16-13(10-5-6-12(21-10)15(17)18)19-7-11-14-8-3-1-2-4-9(8)20-11/h1-6H,7H2
InChIKeyXFLJROQOZWHMTG-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.62
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate

1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate (PubChem CID 2324569) has the molecular formula C13H8N2O4S2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate
PubChem CID2324569
Molecular FormulaC13H8N2O4S2
Molecular Weight320.35 g/mol
Exact Mass319.99
IUPAC Name1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H8N2O4S2/c16-13(10-5-6-12(21-10)15(17)18)19-7-11-14-8-3-1-2-4-9(8)20-11/h1-6H,7H2
InChIKeyXFLJROQOZWHMTG-UHFFFAOYSA-N
XLogP3.62
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate (CID 2324569) is 1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate is O=C(OCc1nc2ccccc2s1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate?
The InChIKey is XFLJROQOZWHMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4S2/c16-13(10-5-6-12(21-10)15(17)18)19-7-11-14-8-3-1-2-4-9(8)20-11/h1-6H,7H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2324569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).