3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline

C18H17N3O3S — CID 133331364

IUPAC3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCOc1cc(NCc2csc(-c3ccccc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3S/c1-2-24-17-10-14(8-9-16(17)21(22)23)19-11-15-12-25-18(20-15)13-6-4-3-5-7-13/h3-10,12,19H,2,11H2,1H3
InChIKeyLNNIXBKSUXBUSV-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.73
Rot. Bonds7

About 3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline

3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 133331364) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID133331364
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCOc1cc(NCc2csc(-c3ccccc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3S/c1-2-24-17-10-14(8-9-16(17)21(22)23)19-11-15-12-25-18(20-15)13-6-4-3-5-7-13/h3-10,12,19H,2,11H2,1H3
InChIKeyLNNIXBKSUXBUSV-UHFFFAOYSA-N
XLogP4.73
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.73
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 3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline (CID 133331364) is 3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline is CCOc1cc(NCc2csc(-c3ccccc3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is LNNIXBKSUXBUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-24-17-10-14(8-9-16(17)21(22)23)19-11-15-12-25-18(20-15)13-6-4-3-5-7-13/h3-10,12,19H,2,11H2,1H3.
What are the key properties of 3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 355.42 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 133331364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).