1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone

C10H10N4O3S — CID 614132

IUPAC1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(N)SC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O3S/c1-6(15)13-9(18-10(11)12-13)7-3-2-4-8(5-7)14(16)17/h2-5,9H,1H3,(H2,11,12)
InChIKeyUMBZQBWEMSYJEI-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.42
Rot. Bonds2

About 1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone

1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone (PubChem CID 614132) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone
PubChem CID614132
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(N)SC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O3S/c1-6(15)13-9(18-10(11)12-13)7-3-2-4-8(5-7)14(16)17/h2-5,9H,1H3,(H2,11,12)
InChIKeyUMBZQBWEMSYJEI-UHFFFAOYSA-N
XLogP1.42
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.42
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

N-[4-acetyl-5-methyl-5-(4-nitrophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 3745237
3-Benzyl-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 2840422
N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2883459
3-Methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202454
6-methyl-3-((3-nitrobenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 86261587
3-(3-Dimethylaminopropyl)-2-(3-nitrophenyl)thiazolidin-4-one hydrochloride
CID 2861785
N-[4-Acetyl-5-(3-nitrophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-YL]acetamide
CID 2872002
3-Anilino-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 3057290
3-[3-(Dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 2861786
(2Z)-3-[(4-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 127039523
(2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 127048823
(2Z)-3-[(3-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 127051677

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone (CID 614132) is 1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone is CC(=O)N1N=C(N)SC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone?
The InChIKey is UMBZQBWEMSYJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-6(15)13-9(18-10(11)12-13)7-3-2-4-8(5-7)14(16)17/h2-5,9H,1H3,(H2,11,12).
What are the key properties of 1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone?
1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone has a molecular weight of 266.28 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone is sourced from PubChem (CID 614132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).