N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide

C11H11N3O3S — CID 621982

IUPACN-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCC1CN=C(NC(=O)c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C11H11N3O3S/c1-7-6-12-11(18-7)13-10(15)8-3-2-4-9(5-8)14(16)17/h2-5,7H,6H2,1H3,(H,12,13,15)
InChIKeyABXKIZOXAIJTAX-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.82
Rot. Bonds2

About N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide

N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide (PubChem CID 621982) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide
PubChem CID621982
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC NameN-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCC1CN=C(NC(=O)c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C11H11N3O3S/c1-7-6-12-11(18-7)13-10(15)8-3-2-4-9(5-8)14(16)17/h2-5,7H,6H2,1H3,(H,12,13,15)
InChIKeyABXKIZOXAIJTAX-UHFFFAOYSA-N
XLogP1.82
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide (CID 621982) is N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide is CC1CN=C(NC(=O)c2cccc([N+](=O)[O-])c2)S1.
What is the InChIKey of N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide?
The InChIKey is ABXKIZOXAIJTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-7-6-12-11(18-7)13-10(15)8-3-2-4-9(5-8)14(16)17/h2-5,7H,6H2,1H3,(H,12,13,15).
What are the key properties of N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide?
N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide has a molecular weight of 265.29 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 621982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).