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

C10H8N4O3S — CID 2753572

IUPAC1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone
SMILES[H]/N=c1\sc(C(C)=O)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O3S/c1-6(15)9-12-13(10(11)18-9)7-4-2-3-5-8(7)14(16)17/h2-5,11H,1H3/b11-10-
InChIKeyHBGBPZSKZOIPOE-KHPPLWFESA-N
MW264.27 g/mol
LogP1.52
Rot. Bonds3

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

1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone (PubChem CID 2753572) has the molecular formula C10H8N4O3S and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone
PubChem CID2753572
Molecular FormulaC10H8N4O3S
Molecular Weight264.27 g/mol
Exact Mass264.03
IUPAC Name1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone
SMILES[H]/N=c1\sc(C(C)=O)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O3S/c1-6(15)9-12-13(10(11)18-9)7-4-2-3-5-8(7)14(16)17/h2-5,11H,1H3/b11-10-
InChIKeyHBGBPZSKZOIPOE-KHPPLWFESA-N
XLogP1.52
TPSA101.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone?
The IUPAC name of 1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone (CID 2753572) is 1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone?
The canonical SMILES for 1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone is [H]/N=c1\sc(C(C)=O)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone?
The InChIKey is HBGBPZSKZOIPOE-KHPPLWFESA-N. The full InChI is InChI=1S/C10H8N4O3S/c1-6(15)9-12-13(10(11)18-9)7-4-2-3-5-8(7)14(16)17/h2-5,11H,1H3/b11-10-.
What are the key properties of 1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone?
1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone has a molecular weight of 264.27 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-imino-4-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanone is sourced from PubChem (CID 2753572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).