3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline

C13H15N3O3S — CID 80725077

IUPAC3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline
SMILESCCOc1cc(NCc2nc(C)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3S/c1-3-19-12-5-10(4-11(6-12)16(17)18)14-7-13-15-9(2)8-20-13/h4-6,8,14H,3,7H2,1-2H3
InChIKeyUECDHKVOUWUVDY-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.37
Rot. Bonds6

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

3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline (PubChem CID 80725077) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline
PubChem CID80725077
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline
SMILESCCOc1cc(NCc2nc(C)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3S/c1-3-19-12-5-10(4-11(6-12)16(17)18)14-7-13-15-9(2)8-20-13/h4-6,8,14H,3,7H2,1-2H3
InChIKeyUECDHKVOUWUVDY-UHFFFAOYSA-N
XLogP3.37
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.37
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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Related Compounds

3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
CID 80732133
3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784461
N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 80724722
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
4-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 78992505
3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 80732082
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
3-ethoxy-N-[(2-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 80724428
3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 80724171
N-[(4-methylthiophen-3-yl)methyl]-3-nitro-5-propoxyaniline
CID 80725090
5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 80807040
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline?
The IUPAC name of 3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline (CID 80725077) is 3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline is CCOc1cc(NCc2nc(C)cs2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline?
The InChIKey is UECDHKVOUWUVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-19-12-5-10(4-11(6-12)16(17)18)14-7-13-15-9(2)8-20-13/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of 3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline?
3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline has a molecular weight of 293.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 80725077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).