4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide

C13H12N4O4S — CID 2666516

IUPAC4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nccs1
InChIInChI=1S/C13H12N4O4S/c18-11(16-13-15-7-8-22-13)5-6-14-12(19)9-1-3-10(4-2-9)17(20)21/h1-4,7-8H,5-6H2,(H,14,19)(H,15,16,18)
InChIKeyZEIKNAPGVJPZDQ-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.81
Rot. Bonds6

About 4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide

4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide (PubChem CID 2666516) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide
PubChem CID2666516
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nccs1
InChIInChI=1S/C13H12N4O4S/c18-11(16-13-15-7-8-22-13)5-6-14-12(19)9-1-3-10(4-2-9)17(20)21/h1-4,7-8H,5-6H2,(H,14,19)(H,15,16,18)
InChIKeyZEIKNAPGVJPZDQ-UHFFFAOYSA-N
XLogP1.81
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide?
The IUPAC name of 4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide (CID 2666516) is 4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide.
What is the SMILES notation for 4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide?
The canonical SMILES for 4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nccs1.
What is the InChIKey of 4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide?
The InChIKey is ZEIKNAPGVJPZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c18-11(16-13-15-7-8-22-13)5-6-14-12(19)9-1-3-10(4-2-9)17(20)21/h1-4,7-8H,5-6H2,(H,14,19)(H,15,16,18).
What are the key properties of 4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide?
4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide has a molecular weight of 320.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide is sourced from PubChem (CID 2666516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).