5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide

C12H12N4O3S — CID 62159905

IUPAC5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1ncc(CNC(=O)c2cc(N)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H12N4O3S/c1-7-14-5-9(20-7)6-15-12(17)10-4-8(13)2-3-11(10)16(18)19/h2-5H,6,13H2,1H3,(H,15,17)
InChIKeyRFJFRVRJSIZUKR-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.87
Rot. Bonds4

About 5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide

5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide (PubChem CID 62159905) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
PubChem CID62159905
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1ncc(CNC(=O)c2cc(N)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H12N4O3S/c1-7-14-5-9(20-7)6-15-12(17)10-4-8(13)2-3-11(10)16(18)19/h2-5H,6,13H2,1H3,(H,15,17)
InChIKeyRFJFRVRJSIZUKR-UHFFFAOYSA-N
XLogP1.87
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide (CID 62159905) is 5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide is Cc1ncc(CNC(=O)c2cc(N)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The InChIKey is RFJFRVRJSIZUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-7-14-5-9(20-7)6-15-12(17)10-4-8(13)2-3-11(10)16(18)19/h2-5H,6,13H2,1H3,(H,15,17).
What are the key properties of 5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide has a molecular weight of 292.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 62159905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).