4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one

C12H13N3O4S — CID 106381995

IUPAC4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCCOc1cc(NCc2csc(=O)[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S/c1-2-19-11-5-8(3-4-10(11)15(17)18)13-6-9-7-20-12(16)14-9/h3-5,7,13H,2,6H2,1H3,(H,14,16)
InChIKeyVIVDIMUSCIWOSX-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.36
Rot. Bonds6

About 4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one

4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381995) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106381995
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCCOc1cc(NCc2csc(=O)[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S/c1-2-19-11-5-8(3-4-10(11)15(17)18)13-6-9-7-20-12(16)14-9/h3-5,7,13H,2,6H2,1H3,(H,14,16)
InChIKeyVIVDIMUSCIWOSX-UHFFFAOYSA-N
XLogP2.36
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
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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Related Compounds

3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
CID 133331364
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
CID 63671461
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 63670583
4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63672130
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
CID 99815952
3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830447

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one (CID 106381995) is 4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one is CCOc1cc(NCc2csc(=O)[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is VIVDIMUSCIWOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-2-19-11-5-8(3-4-10(11)15(17)18)13-6-9-7-20-12(16)14-9/h3-5,7,13H,2,6H2,1H3,(H,14,16).
What are the key properties of 4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 295.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).