5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide

C12H11FN4O3S — CID 62185341

IUPAC5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide
SMILESCc1nc(NC(=O)c2cc(N)c(F)cc2[N+](=O)[O-])sc1C
InChIInChI=1S/C12H11FN4O3S/c1-5-6(2)21-12(15-5)16-11(18)7-3-9(14)8(13)4-10(7)17(19)20/h3-4H,14H2,1-2H3,(H,15,16,18)
InChIKeyYEUPHAVWVQUECV-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.64
Rot. Bonds3

About 5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide

5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide (PubChem CID 62185341) has the molecular formula C12H11FN4O3S and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide
PubChem CID62185341
Molecular FormulaC12H11FN4O3S
Molecular Weight310.31 g/mol
Exact Mass310.05
IUPAC Name5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide
SMILESCc1nc(NC(=O)c2cc(N)c(F)cc2[N+](=O)[O-])sc1C
InChIInChI=1S/C12H11FN4O3S/c1-5-6(2)21-12(15-5)16-11(18)7-3-9(14)8(13)4-10(7)17(19)20/h3-4H,14H2,1-2H3,(H,15,16,18)
InChIKeyYEUPHAVWVQUECV-UHFFFAOYSA-N
XLogP2.64
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-fluoro-2-nitro-N-(thiatriazol-5-yl)benzamide
CID 114914404
5-amino-4-fluoro-N-(2-methyl-4-pyridinyl)-2-nitrobenzamide
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N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 79515712
5-amino-4-fluoro-N-(4-methyl-3-pyridinyl)-2-nitrobenzamide
CID 63328476
5-amino-4-fluoro-N-(2-fluorophenyl)-2-nitrobenzamide
CID 62155395
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-fluoro-4-methylbenzamide
CID 79769818
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-difluorobenzamide
CID 17399738
5-amino-4-fluoro-2-nitro-N-pyridin-2-ylbenzamide
CID 62154161
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide
CID 115548885
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide
CID 61474759
5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 62185312
5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 104829906

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide?
The IUPAC name of 5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide (CID 62185341) is 5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide is Cc1nc(NC(=O)c2cc(N)c(F)cc2[N+](=O)[O-])sc1C.
What is the InChIKey of 5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide?
The InChIKey is YEUPHAVWVQUECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3S/c1-5-6(2)21-12(15-5)16-11(18)7-3-9(14)8(13)4-10(7)17(19)20/h3-4H,14H2,1-2H3,(H,15,16,18).
What are the key properties of 5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide?
5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide has a molecular weight of 310.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 62185341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).