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

C13H12N2O4S — CID 18165720

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
SMILESCCc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H12N2O4S/c1-2-12-14-10(8-20-12)7-19-13(16)9-3-5-11(6-4-9)15(17)18/h3-6,8H,2,7H2,1H3
InChIKeyKUVQNJKLWGMSOA-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.97
Rot. Bonds5

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

(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate (PubChem CID 18165720) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
PubChem CID18165720
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
SMILESCCc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H12N2O4S/c1-2-12-14-10(8-20-12)7-19-13(16)9-3-5-11(6-4-9)15(17)18/h3-6,8H,2,7H2,1H3
InChIKeyKUVQNJKLWGMSOA-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
CID 35629358
(2-ethyl-1,3-thiazol-4-yl)methyl 4-(cyclopropanecarbonylamino)benzoate
CID 31601334
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18166317
2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole
CID 130435053
(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24647822
(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate
CID 60518626
(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 35454192
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate
CID 60568114
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate
CID 16797411
3-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-4-methylbenzoic acid
CID 60722313
ethyl 4-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylsulfamoyl]benzoate
CID 47959412
2-oxobutyl 4-nitrobenzoate
CID 121296257

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate (CID 18165720) is (2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate is CCc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate?
The InChIKey is KUVQNJKLWGMSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-2-12-14-10(8-20-12)7-19-13(16)9-3-5-11(6-4-9)15(17)18/h3-6,8H,2,7H2,1H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate has a molecular weight of 292.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate is sourced from PubChem (CID 18165720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).