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

C13H15N3O2S — CID 133340497

IUPACN,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
SMILESCc1csc(CN(C)c2ccc([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C13H15N3O2S/c1-9-6-11(16(17)18)4-5-12(9)15(3)7-13-14-10(2)8-19-13/h4-6,8H,7H2,1-3H3
InChIKeyCGKVCDYGRUOAGG-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.30
Rot. Bonds4

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

N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline (PubChem CID 133340497) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
PubChem CID133340497
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
SMILESCc1csc(CN(C)c2ccc([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C13H15N3O2S/c1-9-6-11(16(17)18)4-5-12(9)15(3)7-13-14-10(2)8-19-13/h4-6,8H,7H2,1-3H3
InChIKeyCGKVCDYGRUOAGG-UHFFFAOYSA-N
XLogP3.30
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133308611
N'-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-2-(4-methyl-1,3-thiazol-2-yl)acetohydrazide
CID 24682260
4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole
CID 116619186
N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 115319475
1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 66222628
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone
CID 62872850
2-(4-methyl-1,3-thiazol-2-yl)-N'-[2-(N,2,4-trimethylanilino)acetyl]acetohydrazide
CID 78903075
2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373769
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitrobenzoic acid
CID 43396367
2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline
CID 11379268
N-(2-methyl-4-nitrophenyl)-N-propylacetamide
CID 142884407
N,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-propan-2-ylpyrimidin-4-amine
CID 133308441

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline?
The IUPAC name of N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline (CID 133340497) is N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline is Cc1csc(CN(C)c2ccc([N+](=O)[O-])cc2C)n1.
What is the InChIKey of N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline?
The InChIKey is CGKVCDYGRUOAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-6-11(16(17)18)4-5-12(9)15(3)7-13-14-10(2)8-19-13/h4-6,8H,7H2,1-3H3.
What are the key properties of N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline?
N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline has a molecular weight of 277.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 133340497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).