[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate

C15H16N2O4S — CID 71250647

IUPAC[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OCc1csc(Cc2cc(C)c([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C15H16N2O4S/c1-9-5-14(17(19)20)10(2)4-12(9)6-15-16-13(8-22-15)7-21-11(3)18/h4-5,8H,6-7H2,1-3H3
InChIKeyJZGDQIWXKQNMII-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.32
Rot. Bonds5

About [2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate

[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate (PubChem CID 71250647) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is [2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate
PubChem CID71250647
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OCc1csc(Cc2cc(C)c([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C15H16N2O4S/c1-9-5-14(17(19)20)10(2)4-12(9)6-15-16-13(8-22-15)7-21-11(3)18/h4-5,8H,6-7H2,1-3H3
InChIKeyJZGDQIWXKQNMII-UHFFFAOYSA-N
XLogP3.32
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate?
The IUPAC name of [2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate (CID 71250647) is [2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate.
What is the SMILES notation for [2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate?
The canonical SMILES for [2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate is CC(=O)OCc1csc(Cc2cc(C)c([N+](=O)[O-])cc2C)n1.
What is the InChIKey of [2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate?
The InChIKey is JZGDQIWXKQNMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-9-5-14(17(19)20)10(2)4-12(9)6-15-16-13(8-22-15)7-21-11(3)18/h4-5,8H,6-7H2,1-3H3.
What are the key properties of [2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate?
[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate has a molecular weight of 320.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate is sourced from PubChem (CID 71250647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).