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

C18H15N3O2S — CID 67485847

IUPAC4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(C2CC2)ccc1Nc1cccc(-c2nccs2)c1
InChIInChI=1S/C18H15N3O2S/c22-21(23)17-11-13(12-4-5-12)6-7-16(17)20-15-3-1-2-14(10-15)18-19-8-9-24-18/h1-3,6-12,20H,4-5H2
InChIKeyPMBFZIYQKJIZIY-UHFFFAOYSA-N
MW337.40 g/mol
LogP5.34
Rot. Bonds5

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

4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline (PubChem CID 67485847) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline.

Molecular Properties

Compound Name4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline
PubChem CID67485847
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(C2CC2)ccc1Nc1cccc(-c2nccs2)c1
InChIInChI=1S/C18H15N3O2S/c22-21(23)17-11-13(12-4-5-12)6-7-16(17)20-15-3-1-2-14(10-15)18-19-8-9-24-18/h1-3,6-12,20H,4-5H2
InChIKeyPMBFZIYQKJIZIY-UHFFFAOYSA-N
XLogP5.34
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.40
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline?
The IUPAC name of 4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline (CID 67485847) is 4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline.
What is the SMILES notation for 4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline?
The canonical SMILES for 4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline is O=[N+]([O-])c1cc(C2CC2)ccc1Nc1cccc(-c2nccs2)c1.
What is the InChIKey of 4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline?
The InChIKey is PMBFZIYQKJIZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c22-21(23)17-11-13(12-4-5-12)6-7-16(17)20-15-3-1-2-14(10-15)18-19-8-9-24-18/h1-3,6-12,20H,4-5H2.
What are the key properties of 4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline?
4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline has a molecular weight of 337.40 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-nitro-N-[3-(1,3-thiazol-2-yl)phenyl]aniline is sourced from PubChem (CID 67485847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).