N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide

C13H12FN3O3S — CID 61474759

IUPACN-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide
SMILESCCc1nc(NC(=O)c2cc(F)ccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H12FN3O3S/c1-3-10-7(2)21-13(15-10)16-12(18)9-6-8(14)4-5-11(9)17(19)20/h4-6H,3H2,1-2H3,(H,15,16,18)
InChIKeyBZXOMJKSCIXBSN-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.31
Rot. Bonds4

About N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide

N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide (PubChem CID 61474759) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide
PubChem CID61474759
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC NameN-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide
SMILESCCc1nc(NC(=O)c2cc(F)ccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H12FN3O3S/c1-3-10-7(2)21-13(15-10)16-12(18)9-6-8(14)4-5-11(9)17(19)20/h4-6H,3H2,1-2H3,(H,15,16,18)
InChIKeyBZXOMJKSCIXBSN-UHFFFAOYSA-N
XLogP3.31
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 51889946
N-(4-ethylphenyl)-5-fluoro-2-nitrobenzamide
CID 60875833
4-acetyl-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-fluorobenzamide
CID 75400993
5-fluoro-N-(5-methyl-3-pyridinyl)-2-nitrobenzamide
CID 103738999
5-fluoro-N-(3-methyl-4-pyridinyl)-2-nitrobenzamide
CID 63671875
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2,3-dihydroxybenzamide
CID 114344083
2,4-diamino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide
CID 61472147
N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide
CID 52860951
5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide
CID 62185341
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-difluorobenzamide
CID 17399738
2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide
CID 114027614
5-fluoro-N-(2-methyl-3-pyridinyl)-2-nitrobenzamide
CID 79041873

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide (CID 61474759) is N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide is CCc1nc(NC(=O)c2cc(F)ccc2[N+](=O)[O-])sc1C.
What is the InChIKey of N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide?
The InChIKey is BZXOMJKSCIXBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-3-10-7(2)21-13(15-10)16-12(18)9-6-8(14)4-5-11(9)17(19)20/h4-6H,3H2,1-2H3,(H,15,16,18).
What are the key properties of N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide?
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide has a molecular weight of 309.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 61474759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).