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

C13H15N3O2S — CID 63242274

IUPAC2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline
SMILESCc1csc(CCNc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H15N3O2S/c1-9-8-19-13(15-9)6-7-14-11-4-3-5-12(10(11)2)16(17)18/h3-5,8,14H,6-7H2,1-2H3
InChIKeyFQIOREBXMUBLTA-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.32
Rot. Bonds5

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

2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline (PubChem CID 63242274) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline
PubChem CID63242274
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline
SMILESCc1csc(CCNc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H15N3O2S/c1-9-8-19-13(15-9)6-7-14-11-4-3-5-12(10(11)2)16(17)18/h3-5,8,14H,6-7H2,1-2H3
InChIKeyFQIOREBXMUBLTA-UHFFFAOYSA-N
XLogP3.32
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.32
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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Related Compounds

1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983
3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
CID 63669990
5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500321
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
CID 63539672
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]quinolin-8-amine
CID 82538975
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
2-methyl-3-nitro-N-octylaniline
CID 43719582
3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 61043004
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
CID 107851184
2,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82118529
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline?
The IUPAC name of 2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline (CID 63242274) is 2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline.
What is the SMILES notation for 2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline?
The canonical SMILES for 2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline is Cc1csc(CCNc2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline?
The InChIKey is FQIOREBXMUBLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-8-19-13(15-9)6-7-14-11-4-3-5-12(10(11)2)16(17)18/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of 2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline?
2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline has a molecular weight of 277.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline is sourced from PubChem (CID 63242274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).