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

C16H14N4O5S — CID 92702831

IUPACN-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1
InChIInChI=1S/C16H14N4O5S/c1-9(21)17-16-18-19(10(2)22)15(26-16)14-8-7-13(25-14)11-3-5-12(6-4-11)20(23)24/h3-8,15H,1-2H3,(H,17,18,21)/t15-/m0/s1
InChIKeyOLZYYYWBRODOPN-HNNXBMFYSA-N
MW374.38 g/mol
LogP2.86
Rot. Bonds3

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

N-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 92702831) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is N-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID92702831
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC NameN-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1
InChIInChI=1S/C16H14N4O5S/c1-9(21)17-16-18-19(10(2)22)15(26-16)14-8-7-13(25-14)11-3-5-12(6-4-11)20(23)24/h3-8,15H,1-2H3,(H,17,18,21)/t15-/m0/s1
InChIKeyOLZYYYWBRODOPN-HNNXBMFYSA-N
XLogP2.86
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.86
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 N-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 92702831) is N-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1.
What is the InChIKey of N-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is OLZYYYWBRODOPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c1-9(21)17-16-18-19(10(2)22)15(26-16)14-8-7-13(25-14)11-3-5-12(6-4-11)20(23)24/h3-8,15H,1-2H3,(H,17,18,21)/t15-/m0/s1.
What are the key properties of N-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 374.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-acetyl-2-[5-(4-nitrophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 92702831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).