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

C13H14N4O4S — CID 2883459

IUPACN-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(C)(c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C13H14N4O4S/c1-8(18)14-12-15-16(9(2)19)13(3,22-12)10-5-4-6-11(7-10)17(20)21/h4-7H,1-3H3,(H,14,15,18)
InChIKeyGHQRRKYPOBOPQB-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.77
Rot. Bonds2

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

N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 2883459) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID2883459
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC NameN-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(C)(c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C13H14N4O4S/c1-8(18)14-12-15-16(9(2)19)13(3,22-12)10-5-4-6-11(7-10)17(20)21/h4-7H,1-3H3,(H,14,15,18)
InChIKeyGHQRRKYPOBOPQB-UHFFFAOYSA-N
XLogP1.77
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.77
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-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-Acetyl-5-amino-2-{3-nitrophenyl}-2,3-dihydro-1,3,4-thiadiazole
CID 614132
(2E,5Z)-2-[(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)imino]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 145985580
N-[3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 2872002
N-{3-[3-acetyl-5-(acetylamino)-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl]phenyl}acetamide
CID 2883802
(2E)-2-[(Z)-1-(3-nitrophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 145977859
(2E,5Z)-2-[(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 145983009
(2E,5Z)-2-[(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)imino]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 145984986
N-[4-acetyl-5-(4-nitrophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 3121285
N-[4-acetyl-5-(2-chloro-5-nitrophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 4198336

Frequently Asked Questions

What is the IUPAC name of N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 2883459) is N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(C)(c2cccc([N+](=O)[O-])c2)S1.
What is the InChIKey of N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is GHQRRKYPOBOPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-8(18)14-12-15-16(9(2)19)13(3,22-12)10-5-4-6-11(7-10)17(20)21/h4-7H,1-3H3,(H,14,15,18).
What are the key properties of N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 322.35 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 2883459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).