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

C13H12N2O4S — CID 788495

IUPAC2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate
SMILESCc1ncsc1CCOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4S/c1-9-12(20-8-14-9)5-6-19-13(16)10-3-2-4-11(7-10)15(17)18/h2-4,7-8H,5-6H2,1H3
InChIKeyFKLKQOBTXZLDQU-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.76
Rot. Bonds5

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

2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate (PubChem CID 788495) 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 3-nitrobenzoate.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate
PubChem CID788495
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate
SMILESCc1ncsc1CCOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4S/c1-9-12(20-8-14-9)5-6-19-13(16)10-3-2-4-11(7-10)15(17)18/h2-4,7-8H,5-6H2,1H3
InChIKeyFKLKQOBTXZLDQU-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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Related Compounds

2-(4-Methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide
CID 2884015
4-[5-[2-(3,5-Dinitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
CID 4104341
2-[3-[2-(4-Bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3,5-dinitrobenzoate bromide
CID 16196220
2-[3-(Cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate chloride
CID 16196326
4-[5-[2-(2-Chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
CID 2308387
4-Methyl-5-{2-[(3-nitrobenzoyl)oxy]ethyl}-1,3-thiazol-3-ium chloride
CID 2884985
2-(4-Methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate chloride
CID 12005949
2-(4-Methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 3-nitrobenzoate bromide
CID 16189429
2-(4-Methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 3,5-dinitrobenzoate chloride
CID 16196073
Ethyl benzo[d]thiazole-5-carboxylate
CID 10608408
3-Nitro-benzoic acid 2-(4-methyl-thiazol-5-yl)-ethyl ester
CID 12004708
4-(4-Morpholinyl)-3-nitrobenzoic acid 2-[3-(cyanomethyl)-4-methyl-5-thiazol-3-iumyl]ethyl ester
CID 5197049

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate?
The IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate (CID 788495) is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate is Cc1ncsc1CCOC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate?
The InChIKey is FKLKQOBTXZLDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-9-12(20-8-14-9)5-6-19-13(16)10-3-2-4-11(7-10)15(17)18/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate?
2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-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 3-nitrobenzoate is sourced from PubChem (CID 788495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).