2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate

C12H14N2O3S2 — CID 11695100

IUPAC2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(C(C)c2cccs2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3S2/c1-8(10-4-3-7-18-10)12-13-9(2)11(19-12)5-6-17-14(15)16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyQZMJYBFDJBPBCA-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.42
Rot. Bonds6

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

2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 11695100) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID11695100
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(C(C)c2cccs2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3S2/c1-8(10-4-3-7-18-10)12-13-9(2)11(19-12)5-6-17-14(15)16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyQZMJYBFDJBPBCA-UHFFFAOYSA-N
XLogP3.42
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.42
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'}

Analyze 2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate (CID 11695100) is 2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(C(C)c2cccs2)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is QZMJYBFDJBPBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-8(10-4-3-7-18-10)12-13-9(2)11(19-12)5-6-17-14(15)16/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate?
2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 298.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 11695100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).