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

C20H18N2O6S — CID 8666399

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCc2csc(-c3ccccc3)n2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H18N2O6S/c1-3-27-18-9-15(16(22(24)25)10-17(18)26-2)20(23)28-11-14-12-29-19(21-14)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3
InChIKeyKZUIJRZQUDSOGN-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.48
Rot. Bonds8

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

(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 8666399) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID8666399
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCc2csc(-c3ccccc3)n2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H18N2O6S/c1-3-27-18-9-15(16(22(24)25)10-17(18)26-2)20(23)28-11-14-12-29-19(21-14)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3
InChIKeyKZUIJRZQUDSOGN-UHFFFAOYSA-N
XLogP4.48
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125316
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 43035896
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484177
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
CID 16523884
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 8666399) is (2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OCc2csc(-c3ccccc3)n2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is KZUIJRZQUDSOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-3-27-18-9-15(16(22(24)25)10-17(18)26-2)20(23)28-11-14-12-29-19(21-14)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 414.44 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 8666399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).