[2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate

C12H12N2O3S — CID 54670644

IUPAC[2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate
SMILESCc1ncsc1C(CO[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H12N2O3S/c1-9-12(18-8-13-9)11(7-17-14(15)16)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3
InChIKeyBFKPJKKIGBBBBI-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.79
Rot. Bonds5

About [2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate

[2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate (PubChem CID 54670644) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is [2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate.

Molecular Properties

Compound Name[2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate
PubChem CID54670644
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name[2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate
SMILESCc1ncsc1C(CO[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H12N2O3S/c1-9-12(18-8-13-9)11(7-17-14(15)16)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3
InChIKeyBFKPJKKIGBBBBI-UHFFFAOYSA-N
XLogP2.79
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate?
The IUPAC name of [2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate (CID 54670644) is [2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate.
What is the SMILES notation for [2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate?
The canonical SMILES for [2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate is Cc1ncsc1C(CO[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate?
The InChIKey is BFKPJKKIGBBBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-9-12(18-8-13-9)11(7-17-14(15)16)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3.
What are the key properties of [2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate?
[2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate has a molecular weight of 264.31 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate is sourced from PubChem (CID 54670644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).