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

C19H16N2O4S — CID 7832976

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate
SMILESCc1ccc(-c2nc(COC(=O)Cc3ccccc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C19H16N2O4S/c1-13-6-8-14(9-7-13)19-20-16(12-26-19)11-25-18(22)10-15-4-2-3-5-17(15)21(23)24/h2-9,12H,10-11H2,1H3
InChIKeySYWACCQEEJRYMW-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.31
Rot. Bonds6

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

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate (PubChem CID 7832976) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate
PubChem CID7832976
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate
SMILESCc1ccc(-c2nc(COC(=O)Cc3ccccc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C19H16N2O4S/c1-13-6-8-14(9-7-13)19-20-16(12-26-19)11-25-18(22)10-15-4-2-3-5-17(15)21(23)24/h2-9,12H,10-11H2,1H3
InChIKeySYWACCQEEJRYMW-UHFFFAOYSA-N
XLogP4.31
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.31
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-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate (CID 7832976) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate is Cc1ccc(-c2nc(COC(=O)Cc3ccccc3[N+](=O)[O-])cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate?
The InChIKey is SYWACCQEEJRYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-13-6-8-14(9-7-13)19-20-16(12-26-19)11-25-18(22)10-15-4-2-3-5-17(15)21(23)24/h2-9,12H,10-11H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate has a molecular weight of 368.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 7832976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).