N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide

C15H11N3O4S — CID 741686

IUPACN-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1ncc(Cc2cccc([N+](=O)[O-])c2)s1)c1ccco1
InChIInChI=1S/C15H11N3O4S/c19-14(13-5-2-6-22-13)17-15-16-9-12(23-15)8-10-3-1-4-11(7-10)18(20)21/h1-7,9H,8H2,(H,16,17,19)
InChIKeyKISJDBHZNJBFEU-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.49
Rot. Bonds5

About N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide

N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 741686) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
PubChem CID741686
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC NameN-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1ncc(Cc2cccc([N+](=O)[O-])c2)s1)c1ccco1
InChIInChI=1S/C15H11N3O4S/c19-14(13-5-2-6-22-13)17-15-16-9-12(23-15)8-10-3-1-4-11(7-10)18(20)21/h1-7,9H,8H2,(H,16,17,19)
InChIKeyKISJDBHZNJBFEU-UHFFFAOYSA-N
XLogP3.49
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.49
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

5-(3-nitrophenyl)-N-{5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-2-yl}-2-furamide
CID 1298265
Furan-2-carboxylic acid (4-phenyl-5-pyridin-4-yl-thiazol-2-yl)-amide
CID 72197880
N-(5-methyl-1,3-thiazol-2-yl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 4782855
N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 746004
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 1424069
N-[5-(4-methylbenzyl)-1,3-thiazol-2-yl]-2-furamide
CID 724162
5-(3-nitrophenyl)-N-{5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2-yl}-2-furamide
CID 1298953
N-(5-nitro-1,3-thiazol-2-yl)-2-furamide
CID 3846310
N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1631188
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylfuran-2-carboxamide
CID 646081
N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 652401
N-(5-benzyl-1,3-thiazol-2-yl)-5-methylfuran-2-carboxamide
CID 652850

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide (CID 741686) is N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide is O=C(Nc1ncc(Cc2cccc([N+](=O)[O-])c2)s1)c1ccco1.
What is the InChIKey of N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The InChIKey is KISJDBHZNJBFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c19-14(13-5-2-6-22-13)17-15-16-9-12(23-15)8-10-3-1-4-11(7-10)18(20)21/h1-7,9H,8H2,(H,16,17,19).
What are the key properties of N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide has a molecular weight of 329.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 741686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).