2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline

C10H8N4O4S — CID 49430909

IUPAC2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cscn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N4O4S/c15-13(16)8-1-2-9(10(3-8)14(17)18)11-4-7-5-19-6-12-7/h1-3,5-6,11H,4H2
InChIKeyZAUIOJDHTCSXOE-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.57
Rot. Bonds5

About 2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline

2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 49430909) has the molecular formula C10H8N4O4S and a molecular weight of 280.26 g/mol. Its IUPAC name is 2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID49430909
Molecular FormulaC10H8N4O4S
Molecular Weight280.26 g/mol
Exact Mass280.03
IUPAC Name2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cscn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N4O4S/c15-13(16)8-1-2-9(10(3-8)14(17)18)11-4-7-5-19-6-12-7/h1-3,5-6,11H,4H2
InChIKeyZAUIOJDHTCSXOE-UHFFFAOYSA-N
XLogP2.57
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430808
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859
5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 114089254
5-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55261426
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 82864131
4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830455
2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 55260079
5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 113334569
N-(2,4-dinitrophenyl)-1,3-thiazole-4-carboxamide
CID 63047836
2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63824001

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline (CID 49430909) is 2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2cscn2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is ZAUIOJDHTCSXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S/c15-13(16)8-1-2-9(10(3-8)14(17)18)11-4-7-5-19-6-12-7/h1-3,5-6,11H,4H2.
What are the key properties of 2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline?
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 280.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 49430909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).