N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide

C13H11N3O4S — CID 876358

IUPACN-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide
SMILESCC(=O)/N=c1\sccn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4S/c1-9(17)14-13-15(6-7-21-13)8-12(18)10-2-4-11(5-3-10)16(19)20/h2-7H,8H2,1H3/b14-13-
InChIKeyQRUJUBAZSXGARF-YPKPFQOOSA-N
MW305.32 g/mol
LogP1.79
Rot. Bonds4

About N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide

N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide (PubChem CID 876358) has the molecular formula C13H11N3O4S and a molecular weight of 305.32 g/mol. Its IUPAC name is N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide.

Molecular Properties

Compound NameN-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide
PubChem CID876358
Molecular FormulaC13H11N3O4S
Molecular Weight305.32 g/mol
Exact Mass305.05
IUPAC NameN-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide
SMILESCC(=O)/N=c1\sccn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4S/c1-9(17)14-13-15(6-7-21-13)8-12(18)10-2-4-11(5-3-10)16(19)20/h2-7H,8H2,1H3/b14-13-
InChIKeyQRUJUBAZSXGARF-YPKPFQOOSA-N
XLogP1.79
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide?
The IUPAC name of N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide (CID 876358) is N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide.
What is the SMILES notation for N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide?
The canonical SMILES for N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide is CC(=O)/N=c1\sccn1CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide?
The InChIKey is QRUJUBAZSXGARF-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-9(17)14-13-15(6-7-21-13)8-12(18)10-2-4-11(5-3-10)16(19)20/h2-7H,8H2,1H3/b14-13-.
What are the key properties of N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide?
N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide has a molecular weight of 305.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-ylidene]acetamide is sourced from PubChem (CID 876358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).