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

C11H11N3O2S — CID 55170524

IUPACN-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
SMILESCc1ncsc1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O2S/c1-8-11(17-7-13-8)6-12-9-2-4-10(5-3-9)14(15)16/h2-5,7,12H,6H2,1H3
InChIKeyVNYMUXGOZKGYJL-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.97
Rot. Bonds4

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

N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline (PubChem CID 55170524) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
PubChem CID55170524
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC NameN-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
SMILESCc1ncsc1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O2S/c1-8-11(17-7-13-8)6-12-9-2-4-10(5-3-9)14(15)16/h2-5,7,12H,6H2,1H3
InChIKeyVNYMUXGOZKGYJL-UHFFFAOYSA-N
XLogP2.97
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.97
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

3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline
CID 80724985
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620
N-ethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
CID 63280983
2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113323976
1,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-5-amine
CID 63280496
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 43785848
4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 63280851
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 54883135
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 82888402
N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline
CID 43785802
N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82993041

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The IUPAC name of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline (CID 55170524) is N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline is Cc1ncsc1CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The InChIKey is VNYMUXGOZKGYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-8-11(17-7-13-8)6-12-9-2-4-10(5-3-9)14(15)16/h2-5,7,12H,6H2,1H3.
What are the key properties of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline has a molecular weight of 249.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 55170524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).