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

C12H8FN3O4S — CID 78953289

IUPACN-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide
SMILESCC(=O)c1csc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H8FN3O4S/c1-6(17)10-5-21-12(14-10)15-11(18)7-2-8(13)4-9(3-7)16(19)20/h2-5H,1H3,(H,14,15,18)
InChIKeySSEXENGRLLNEAV-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.65
Rot. Bonds4

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

N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide (PubChem CID 78953289) has the molecular formula C12H8FN3O4S and a molecular weight of 309.28 g/mol. Its IUPAC name is N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide
PubChem CID78953289
Molecular FormulaC12H8FN3O4S
Molecular Weight309.28 g/mol
Exact Mass309.02
IUPAC NameN-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide
SMILESCC(=O)c1csc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H8FN3O4S/c1-6(17)10-5-21-12(14-10)15-11(18)7-2-8(13)4-9(3-7)16(19)20/h2-5H,1H3,(H,14,15,18)
InChIKeySSEXENGRLLNEAV-UHFFFAOYSA-N
XLogP2.65
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.65
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

methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 110832067
N-(4-acetyl-1,3-thiazol-2-yl)-4-amino-3,5-dichlorobenzamide
CID 82832519
N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 24555768
N-(6-chloro-2-methyl-3-pyridinyl)-3-fluoro-5-nitrobenzamide
CID 107301004
N-(4-acetyl-1,3-thiazol-2-yl)-3-chloro-5-methylbenzamide
CID 81003654
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383
N-(4-acetyl-1,3-thiazol-2-yl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 112723705
methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 42993225
N-(4-acetyl-1,3-thiazol-2-yl)-2-amino-4-fluorobenzamide
CID 64556746
N-(5-bromo-6-methyl-2-pyridinyl)-3-fluoro-5-nitrobenzamide
CID 79118710
N-(4-acetyl-1,3-thiazol-2-yl)-3-hydroxy-4-methylbenzamide
CID 64544456

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide?
The IUPAC name of N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide (CID 78953289) is N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide is CC(=O)c1csc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide?
The InChIKey is SSEXENGRLLNEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O4S/c1-6(17)10-5-21-12(14-10)15-11(18)7-2-8(13)4-9(3-7)16(19)20/h2-5H,1H3,(H,14,15,18).
What are the key properties of N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide?
N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide has a molecular weight of 309.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide is sourced from PubChem (CID 78953289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).