N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide

C13H13N3O3S2 — CID 17310438

IUPACN-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
SMILESCCCSc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O3S2/c1-2-7-20-10-6-4-3-5-9(10)12(17)15-13-14-8-11(21-13)16(18)19/h3-6,8H,2,7H2,1H3,(H,14,15,17)
InChIKeyFIEKFGINYOQJSL-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.81
Rot. Bonds6

About N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide

N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide (PubChem CID 17310438) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
PubChem CID17310438
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC NameN-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
SMILESCCCSc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O3S2/c1-2-7-20-10-6-4-3-5-9(10)12(17)15-13-14-8-11(21-13)16(18)19/h3-6,8H,2,7H2,1H3,(H,14,15,17)
InChIKeyFIEKFGINYOQJSL-UHFFFAOYSA-N
XLogP3.81
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
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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Related Compounds

ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
CID 50908054
(2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid
CID 165388783
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
CID 135262790
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780
2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361465
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310510
5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 45086935
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate
CID 131985850
[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate
CID 167361453
N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2973288
N-(5-nitro-1,3-thiazol-2-yl)-2,2-diphenylacetamide
CID 4598640
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17321811

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide?
The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide (CID 17310438) is N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide.
What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide?
The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide is CCCSc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide?
The InChIKey is FIEKFGINYOQJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-2-7-20-10-6-4-3-5-9(10)12(17)15-13-14-8-11(21-13)16(18)19/h3-6,8H,2,7H2,1H3,(H,14,15,17).
What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide?
N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide has a molecular weight of 323.40 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide is sourced from PubChem (CID 17310438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).