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

C14H14N2O5S — CID 60606283

IUPAC2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCCc1scnc1C
InChIInChI=1S/C14H14N2O5S/c1-9-13(22-8-15-9)5-6-21-14(17)11-7-10(16(18)19)3-4-12(11)20-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyHUPBSZIOGYUUSY-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.77
Rot. Bonds6

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

2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate (PubChem CID 60606283) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate
PubChem CID60606283
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCCc1scnc1C
InChIInChI=1S/C14H14N2O5S/c1-9-13(22-8-15-9)5-6-21-14(17)11-7-10(16(18)19)3-4-12(11)20-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyHUPBSZIOGYUUSY-UHFFFAOYSA-N
XLogP2.77
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.77
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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Related Compounds

prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
CID 35629358
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
1-[4-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]ethanone
CID 63651606
2-methoxy-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370129
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
CID 16797112
O-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]hydroxylamine
CID 11228942
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2307109

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate?
The IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate (CID 60606283) is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OCCc1scnc1C.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate?
The InChIKey is HUPBSZIOGYUUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-9-13(22-8-15-9)5-6-21-14(17)11-7-10(16(18)19)3-4-12(11)20-2/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate?
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate has a molecular weight of 322.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 60606283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).