N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide

C18H16N4O6S — CID 42378381

IUPACN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)COc3ccccc3[N+](=O)[O-])n2)o1
InChIInChI=1S/C18H16N4O6S/c1-11(23)19-8-12-6-7-15(28-12)13-10-29-18(20-13)21-17(24)9-27-16-5-3-2-4-14(16)22(25)26/h2-7,10H,8-9H2,1H3,(H,19,23)(H,20,21,24)
InChIKeyLYIBSJXWVHNJFZ-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.96
Rot. Bonds8

About N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide

N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide (PubChem CID 42378381) has the molecular formula C18H16N4O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
PubChem CID42378381
Molecular FormulaC18H16N4O6S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC NameN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)COc3ccccc3[N+](=O)[O-])n2)o1
InChIInChI=1S/C18H16N4O6S/c1-11(23)19-8-12-6-7-15(28-12)13-10-29-18(20-13)21-17(24)9-27-16-5-3-2-4-14(16)22(25)26/h2-7,10H,8-9H2,1H3,(H,19,23)(H,20,21,24)
InChIKeyLYIBSJXWVHNJFZ-UHFFFAOYSA-N
XLogP2.96
TPSA136.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 4848684
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(4-tert-butylphenoxy)acetamide
CID 42378787
N-(4-methyl-1,3-thiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 2088036
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)propanamide
CID 18127807
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 119696349
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
CID 51263114
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-tert-butylsulfanylacetamide
CID 35889870
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-aminobutanamide;hydrochloride
CID 119696366
N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 8910755
N-[[5-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 17460448
N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]acetamide
CID 10753
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-7-aminoheptanamide
CID 119696335

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide (CID 42378381) is N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide is CC(=O)NCc1ccc(-c2csc(NC(=O)COc3ccccc3[N+](=O)[O-])n2)o1.
What is the InChIKey of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is LYIBSJXWVHNJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S/c1-11(23)19-8-12-6-7-15(28-12)13-10-29-18(20-13)21-17(24)9-27-16-5-3-2-4-14(16)22(25)26/h2-7,10H,8-9H2,1H3,(H,19,23)(H,20,21,24).
What are the key properties of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 416.42 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 42378381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).