2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate

C12H13N3O3S — CID 11492854

IUPAC2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate
SMILESCc1nc(Nc2ccccc2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3S/c1-9-11(7-8-18-15(16)17)19-12(13-9)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyAFPLOSAWSBMMIS-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.95
Rot. Bonds6

About 2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate

2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate (PubChem CID 11492854) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate
PubChem CID11492854
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate
SMILESCc1nc(Nc2ccccc2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3S/c1-9-11(7-8-18-15(16)17)19-12(13-9)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyAFPLOSAWSBMMIS-UHFFFAOYSA-N
XLogP2.95
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate?
The IUPAC name of 2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate (CID 11492854) is 2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate.
What is the SMILES notation for 2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate?
The canonical SMILES for 2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate is Cc1nc(Nc2ccccc2)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate?
The InChIKey is AFPLOSAWSBMMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-9-11(7-8-18-15(16)17)19-12(13-9)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14).
What are the key properties of 2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate?
2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate has a molecular weight of 279.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate is sourced from PubChem (CID 11492854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).