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

C12H11ClN4O4S — CID 51373050

IUPACN-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2cc([N+](=O)[O-])ccc2Cl)S1
InChIInChI=1S/C12H11ClN4O4S/c1-6(18)14-12-15-16(7(2)19)11(22-12)9-5-8(17(20)21)3-4-10(9)13/h3-5,11H,1-2H3,(H,14,15,18)/t11-/m0/s1
InChIKeyUNZGFULPQPVXES-NSHDSACASA-N
MW342.76 g/mol
LogP2.25
Rot. Bonds2

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

N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 51373050) has the molecular formula C12H11ClN4O4S and a molecular weight of 342.76 g/mol. Its IUPAC name is N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID51373050
Molecular FormulaC12H11ClN4O4S
Molecular Weight342.76 g/mol
Exact Mass342.02
IUPAC NameN-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2cc([N+](=O)[O-])ccc2Cl)S1
InChIInChI=1S/C12H11ClN4O4S/c1-6(18)14-12-15-16(7(2)19)11(22-12)9-5-8(17(20)21)3-4-10(9)13/h3-5,11H,1-2H3,(H,14,15,18)/t11-/m0/s1
InChIKeyUNZGFULPQPVXES-NSHDSACASA-N
XLogP2.25
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 52.25
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-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702831
N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703247
1-[(2R)-2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063794
[3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate
CID 92712668
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate
CID 23613378
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
N-[3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613317
1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127027461
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
CID 161054765
CID 161054765
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 51373050) is N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)[C@H](c2cc([N+](=O)[O-])ccc2Cl)S1.
What is the InChIKey of N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is UNZGFULPQPVXES-NSHDSACASA-N. The full InChI is InChI=1S/C12H11ClN4O4S/c1-6(18)14-12-15-16(7(2)19)11(22-12)9-5-8(17(20)21)3-4-10(9)13/h3-5,11H,1-2H3,(H,14,15,18)/t11-/m0/s1.
What are the key properties of N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 342.76 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 51373050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).