3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate

C13H14N4O5S — CID 53293755

IUPAC3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCSc1c([O-])on[n+]1C
InChIInChI=1S/C13H14N4O5S/c1-8-3-4-9(17(20)21)7-10(8)14-11(18)5-6-23-12-13(19)22-15-16(12)2/h3-4,7H,5-6H2,1-2H3,(H-,14,15,18,19)
InChIKeyMOFUVBGMQWBXNO-UHFFFAOYSA-N
MW338.35 g/mol
LogP0.91
Rot. Bonds6

About 3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate

3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate (PubChem CID 53293755) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate
PubChem CID53293755
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCSc1c([O-])on[n+]1C
InChIInChI=1S/C13H14N4O5S/c1-8-3-4-9(17(20)21)7-10(8)14-11(18)5-6-23-12-13(19)22-15-16(12)2/h3-4,7H,5-6H2,1-2H3,(H-,14,15,18,19)
InChIKeyMOFUVBGMQWBXNO-UHFFFAOYSA-N
XLogP0.91
TPSA125.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate
CID 54730984
4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293779
3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 23745986
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
N-(2-methyl-5-nitrophenyl)-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 30804051
4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 54731001
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139065
3-(4-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 108802892
N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354726

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate (CID 53293755) is 3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate is Cc1ccc([N+](=O)[O-])cc1NC(=O)CCSc1c([O-])on[n+]1C.
What is the InChIKey of 3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate?
The InChIKey is MOFUVBGMQWBXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-8-3-4-9(17(20)21)7-10(8)14-11(18)5-6-23-12-13(19)22-15-16(12)2/h3-4,7H,5-6H2,1-2H3,(H-,14,15,18,19).
What are the key properties of 3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate?
3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate has a molecular weight of 338.35 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).