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

C12H13N3O3S — CID 80724985

IUPAC3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline
SMILESCOc1cc(NCc2scnc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S/c1-8-12(19-7-14-8)6-13-9-3-10(15(16)17)5-11(4-9)18-2/h3-5,7,13H,6H2,1-2H3
InChIKeyFPKXGVMPEGMGAM-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.98
Rot. Bonds5

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

3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline (PubChem CID 80724985) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline
PubChem CID80724985
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline
SMILESCOc1cc(NCc2scnc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S/c1-8-12(19-7-14-8)6-13-9-3-10(15(16)17)5-11(4-9)18-2/h3-5,7,13H,6H2,1-2H3
InChIKeyFPKXGVMPEGMGAM-UHFFFAOYSA-N
XLogP2.98
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.98
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

N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 55170524
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 63280851
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 82888402
3-methoxy-N-[(5-methylfuran-2-yl)methyl]-5-nitroaniline
CID 80723923
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline
CID 106048302
N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 80724722
3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 82873295
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline
CID 80725077

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline?
The IUPAC name of 3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline (CID 80724985) is 3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline?
The canonical SMILES for 3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline is COc1cc(NCc2scnc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline?
The InChIKey is FPKXGVMPEGMGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8-12(19-7-14-8)6-13-9-3-10(15(16)17)5-11(4-9)18-2/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline?
3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline has a molecular weight of 279.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 80724985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).