1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine

C14H17N3O3S — CID 4558718

IUPAC1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
SMILESCCOc1c(-c2csc(C(C)N)n2)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-4-20-13-10(5-8(2)6-12(13)17(18)19)11-7-21-14(16-11)9(3)15/h5-7,9H,4,15H2,1-3H3
InChIKeySDXLAKFVNOFXMS-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.45
Rot. Bonds5

About 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine

1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine (PubChem CID 4558718) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
PubChem CID4558718
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
SMILESCCOc1c(-c2csc(C(C)N)n2)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-4-20-13-10(5-8(2)6-12(13)17(18)19)11-7-21-14(16-11)9(3)15/h5-7,9H,4,15H2,1-3H3
InChIKeySDXLAKFVNOFXMS-UHFFFAOYSA-N
XLogP3.45
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.45
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 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine (CID 4558718) is 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine is CCOc1c(-c2csc(C(C)N)n2)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine?
The InChIKey is SDXLAKFVNOFXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-4-20-13-10(5-8(2)6-12(13)17(18)19)11-7-21-14(16-11)9(3)15/h5-7,9H,4,15H2,1-3H3.
What are the key properties of 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine?
1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine has a molecular weight of 307.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 4558718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).