2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate

C13H12N2O4S — CID 2322104

IUPAC2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate
SMILESCc1ncsc1CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S/c1-9-12(20-8-14-9)6-7-19-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,8H,6-7H2,1H3
InChIKeyJROFNFAVEQEWKQ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.76
Rot. Bonds5

About 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate

2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate (PubChem CID 2322104) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate
PubChem CID2322104
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate
SMILESCc1ncsc1CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S/c1-9-12(20-8-14-9)6-7-19-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,8H,6-7H2,1H3
InChIKeyJROFNFAVEQEWKQ-UHFFFAOYSA-N
XLogP2.76
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate?
The IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate (CID 2322104) is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate is Cc1ncsc1CCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate?
The InChIKey is JROFNFAVEQEWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-9-12(20-8-14-9)6-7-19-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate?
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate has a molecular weight of 292.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate is sourced from PubChem (CID 2322104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).