N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide

C12H13N4O5S+ — CID 53291580

IUPACN-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1c(=O)o[nH][n+]1C
InChIInChI=1S/C12H12N4O5S/c1-7-5-8(16(19)20)3-4-9(7)13-10(17)6-22-11-12(18)21-14-15(11)2/h3-5H,6H2,1-2H3,(H-,13,14,17,18)/p+1
InChIKeyIXIWADXIGOOOAX-UHFFFAOYSA-O
MW325.33 g/mol
LogP0.74
Rot. Bonds5

About N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide

N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide (PubChem CID 53291580) has the molecular formula C12H13N4O5S+ and a molecular weight of 325.33 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
PubChem CID53291580
Molecular FormulaC12H13N4O5S+
Molecular Weight325.33 g/mol
Exact Mass325.06
IUPAC NameN-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1c(=O)o[nH][n+]1C
InChIInChI=1S/C12H12N4O5S/c1-7-5-8(16(19)20)3-4-9(7)13-10(17)6-22-11-12(18)21-14-15(11)2/h3-5H,6H2,1-2H3,(H-,13,14,17,18)/p+1
InChIKeyIXIWADXIGOOOAX-UHFFFAOYSA-O
XLogP0.74
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.74
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 134064971
N-(2-methyl-4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4043986
N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5038900
(E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786149
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35960752
N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675488
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 4274045
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 16961422

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide (CID 53291580) is N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1c(=O)o[nH][n+]1C.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The InChIKey is IXIWADXIGOOOAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N4O5S/c1-7-5-8(16(19)20)3-4-9(7)13-10(17)6-22-11-12(18)21-14-15(11)2/h3-5H,6H2,1-2H3,(H-,13,14,17,18)/p+1.
What are the key properties of N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide has a molecular weight of 325.33 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53291580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).