N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide

C13H8N4O4S — CID 16804300

IUPACN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccno1
InChIInChI=1S/C13H8N4O4S/c18-12(11-4-5-14-21-11)16-13-15-10(7-22-13)8-2-1-3-9(6-8)17(19)20/h1-7H,(H,15,16,18)
InChIKeyIBAPHQVNZZYWOC-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.96
Rot. Bonds4

About N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 16804300) has the molecular formula C13H8N4O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID16804300
Molecular FormulaC13H8N4O4S
Molecular Weight316.30 g/mol
Exact Mass316.03
IUPAC NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccno1
InChIInChI=1S/C13H8N4O4S/c18-12(11-4-5-14-21-11)16-13-15-10(7-22-13)8-2-1-3-9(6-8)17(19)20/h1-7H,(H,15,16,18)
InChIKeyIBAPHQVNZZYWOC-UHFFFAOYSA-N
XLogP2.96
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.96
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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Related Compounds

N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 153338918
5-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1247348
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 2999703
2-(3-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532810
2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 3110581
2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856474
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 18587219
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
5,6-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 8748712

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide (CID 16804300) is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide is O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccno1.
What is the InChIKey of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is IBAPHQVNZZYWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4S/c18-12(11-4-5-14-21-11)16-13-15-10(7-22-13)8-2-1-3-9(6-8)17(19)20/h1-7H,(H,15,16,18).
What are the key properties of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide?
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 316.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16804300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).