N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide

C12H12N4O4S — CID 2872002

IUPACN-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C12H12N4O4S/c1-7(17)13-12-14-15(8(2)18)11(21-12)9-4-3-5-10(6-9)16(19)20/h3-6,11H,1-2H3,(H,13,14,17)
InChIKeyQSJALDLSEXKQOW-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.60
Rot. Bonds2

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

N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 2872002) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID2872002
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC NameN-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C12H12N4O4S/c1-7(17)13-12-14-15(8(2)18)11(21-12)9-4-3-5-10(6-9)16(19)20/h3-6,11H,1-2H3,(H,13,14,17)
InChIKeyQSJALDLSEXKQOW-UHFFFAOYSA-N
XLogP1.60
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.60
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
N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2883459
6-methyl-3-((3-nitrobenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 86261587
3-Acetyl-5-amino-2-{3-nitrophenyl}-2,3-dihydro-1,3,4-thiadiazole
CID 614132
3-nitrobenzaldehyde N-(5-methyl-4-oxo-1,3-thiazolan-2-ylidene)hydrazone
CID 135856003
3-Anilino-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 3057290
(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
(2Z)-2-(cyclopentylidenehydrazinylidene)-3-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 127051678
N-{4-acetyl-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,3,4-thiadiazol-2-yl}acetamide
CID 2833477
N-[4-acetyl-5-(4-nitrophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 3121285

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 2872002) is N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(c2cccc([N+](=O)[O-])c2)S1.
What is the InChIKey of N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is QSJALDLSEXKQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-7(17)13-12-14-15(8(2)18)11(21-12)9-4-3-5-10(6-9)16(19)20/h3-6,11H,1-2H3,(H,13,14,17).
What are the key properties of N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 308.32 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 2872002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).