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

C12H11N3O3S2 — CID 2973288

IUPACN-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H11N3O3S2/c16-10(6-7-19-9-4-2-1-3-5-9)14-12-13-8-11(20-12)15(17)18/h1-5,8H,6-7H2,(H,13,14,16)
InChIKeyXIVXEKDEWSUSHY-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.17
Rot. Bonds6

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

N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide (PubChem CID 2973288) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide
PubChem CID2973288
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC NameN-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H11N3O3S2/c16-10(6-7-19-9-4-2-1-3-5-9)14-12-13-8-11(20-12)15(17)18/h1-5,8H,6-7H2,(H,13,14,16)
InChIKeyXIVXEKDEWSUSHY-UHFFFAOYSA-N
XLogP3.17
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.17
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

3-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 2985108
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
N-(5-nitro-1,3-thiazol-2-yl)-4-(phenylsulfamoyl)butanamide
CID 175100933
N-(5-nitro-1,3-thiazol-2-yl)-2,2-diphenylacetamide
CID 4598640
N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide
CID 127050758
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
2-(2-methoxyphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3376734
N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310438
4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3454612
N'-(4-chlorophenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)pentanediamide
CID 15741049
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 6055491
sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole
CID 126460340

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide (CID 2973288) is N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide?
The InChIKey is XIVXEKDEWSUSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c16-10(6-7-19-9-4-2-1-3-5-9)14-12-13-8-11(20-12)15(17)18/h1-5,8H,6-7H2,(H,13,14,16).
What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide?
N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide has a molecular weight of 309.37 g/mol, XLogP of 3.17, 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)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 2973288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).