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

C15H18N2O5S — CID 54670642

IUPAC2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate
SMILESCc1ncsc1C(OCCOCCO[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H18N2O5S/c1-12-15(23-11-16-12)14(13-5-3-2-4-6-13)21-9-7-20-8-10-22-17(18)19/h2-6,11,14H,7-10H2,1H3
InChIKeyBLAGLQYLHPMIMQ-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.78
Rot. Bonds10

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

2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate (PubChem CID 54670642) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate.

Molecular Properties

Compound Name2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate
PubChem CID54670642
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate
SMILESCc1ncsc1C(OCCOCCO[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H18N2O5S/c1-12-15(23-11-16-12)14(13-5-3-2-4-6-13)21-9-7-20-8-10-22-17(18)19/h2-6,11,14H,7-10H2,1H3
InChIKeyBLAGLQYLHPMIMQ-UHFFFAOYSA-N
XLogP2.78
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate?
The IUPAC name of 2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate (CID 54670642) is 2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate.
What is the SMILES notation for 2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate?
The canonical SMILES for 2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate is Cc1ncsc1C(OCCOCCO[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate?
The InChIKey is BLAGLQYLHPMIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-12-15(23-11-16-12)14(13-5-3-2-4-6-13)21-9-7-20-8-10-22-17(18)19/h2-6,11,14H,7-10H2,1H3.
What are the key properties of 2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate?
2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate has a molecular weight of 338.39 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methyl-1,3-thiazol-5-yl)-phenylmethoxy]ethoxy]ethyl nitrate is sourced from PubChem (CID 54670642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).