1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone

C14H15N3O3S — CID 104613603

IUPAC1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N(C)Cc2csc(C)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3S/c1-9(18)13-6-12(4-5-14(13)17(19)20)16(3)7-11-8-21-10(2)15-11/h4-6,8H,7H2,1-3H3
InChIKeyAJZZVSXSWUMOQF-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.20
Rot. Bonds5

About 1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone

1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone (PubChem CID 104613603) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
PubChem CID104613603
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N(C)Cc2csc(C)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3S/c1-9(18)13-6-12(4-5-14(13)17(19)20)16(3)7-11-8-21-10(2)15-11/h4-6,8H,7H2,1-3H3
InChIKeyAJZZVSXSWUMOQF-UHFFFAOYSA-N
XLogP3.20
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
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

1-[2-bromo-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]ethanone
CID 114068655
5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide
CID 62161200
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
CID 104613559
2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80812701
3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
CID 82778780
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid
CID 102822761
1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 112754463
1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone
CID 104529552
2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
CID 81282821
N'-hydroxy-2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
CID 81277355
3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 47453732

Frequently Asked Questions

What is the IUPAC name of 1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone (CID 104613603) is 1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone is CC(=O)c1cc(N(C)Cc2csc(C)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone?
The InChIKey is AJZZVSXSWUMOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9(18)13-6-12(4-5-14(13)17(19)20)16(3)7-11-8-21-10(2)15-11/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone?
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone has a molecular weight of 305.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).