1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate

C12H10N2O4S — CID 75518281

IUPAC1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)OCc1cncs1
InChIInChI=1S/C12H10N2O4S/c1-8-2-3-9(14(16)17)4-11(8)12(15)18-6-10-5-13-7-19-10/h2-5,7H,6H2,1H3
InChIKeyDHRVDFXVIWRHOV-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.72
Rot. Bonds4

About 1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate

1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate (PubChem CID 75518281) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate
PubChem CID75518281
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)OCc1cncs1
InChIInChI=1S/C12H10N2O4S/c1-8-2-3-9(14(16)17)4-11(8)12(15)18-6-10-5-13-7-19-10/h2-5,7H,6H2,1H3
InChIKeyDHRVDFXVIWRHOV-UHFFFAOYSA-N
XLogP2.72
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.72
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

4-Methyl-5-{2-[(3-nitrobenzoyl)oxy]ethyl}-1,3-thiazol-3-ium chloride
CID 2884985
2-(4-Methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 3-nitrobenzoate bromide
CID 16189429
3-Nitro-benzoic acid 2-(4-methyl-thiazol-5-yl)-ethyl ester
CID 12004708
2-(4-Methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 3-nitrobenzoate
CID 1728259
Ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate
CID 135150811
6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylideneamino)-3H-2-benzofuran-1-one
CID 142468654
(3Z)-6-fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one
CID 142468658
6-Fluoro-4-nitro-3-(1,3-thiazol-2-ylmethylidene)-2-benzofuran-1-one
CID 174988806
(2-Chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzenecarboxylate
CID 3524597
2-(4-Methyl-1,3-thiazol-5-yl)ethyl 3-nitrobenzoate
CID 788495
2-(4-Methyl-1,3-thiazol-5-yl)ethyl 4-nitrobenzoate
CID 2322104
1,3-Thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate
CID 75506788

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate (CID 75518281) is 1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate is Cc1ccc([N+](=O)[O-])cc1C(=O)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate?
The InChIKey is DHRVDFXVIWRHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-8-2-3-9(14(16)17)4-11(8)12(15)18-6-10-5-13-7-19-10/h2-5,7H,6H2,1H3.
What are the key properties of 1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate?
1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate has a molecular weight of 278.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate is sourced from PubChem (CID 75518281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).