N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide

C12H10N4O4S — CID 155923884

IUPACN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide
SMILESCCC(=O)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H10N4O4S/c1-2-9(17)10(18)13-12-15-14-11(21-12)7-3-5-8(6-4-7)16(19)20/h3-6H,2H2,1H3,(H,13,15,18)
InChIKeyLLECSBZMNSJXJS-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.03
Rot. Bonds5

About N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide

N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide (PubChem CID 155923884) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide.

Molecular Properties

Compound NameN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide
PubChem CID155923884
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC NameN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide
SMILESCCC(=O)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H10N4O4S/c1-2-9(17)10(18)13-12-15-14-11(21-12)7-3-5-8(6-4-7)16(19)20/h3-6H,2H2,1H3,(H,13,15,18)
InChIKeyLLECSBZMNSJXJS-UHFFFAOYSA-N
XLogP2.03
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide?
The IUPAC name of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide (CID 155923884) is N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide.
What is the SMILES notation for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide?
The canonical SMILES for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide is CCC(=O)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide?
The InChIKey is LLECSBZMNSJXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c1-2-9(17)10(18)13-12-15-14-11(21-12)7-3-5-8(6-4-7)16(19)20/h3-6H,2H2,1H3,(H,13,15,18).
What are the key properties of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide?
N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide has a molecular weight of 306.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxobutanamide is sourced from PubChem (CID 155923884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).