2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide

C12H9F2N3O3S — CID 107121992

IUPAC2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESCN(Cc1cscn1)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H9F2N3O3S/c1-16(4-8-5-21-6-15-8)12(18)9-2-7(13)3-10(11(9)14)17(19)20/h2-3,5-6H,4H2,1H3
InChIKeyCSXWXOHINROFOS-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.60
Rot. Bonds4

About 2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide

2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide (PubChem CID 107121992) has the molecular formula C12H9F2N3O3S and a molecular weight of 313.29 g/mol. Its IUPAC name is 2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
PubChem CID107121992
Molecular FormulaC12H9F2N3O3S
Molecular Weight313.29 g/mol
Exact Mass313.03
IUPAC Name2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESCN(Cc1cscn1)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H9F2N3O3S/c1-16(4-8-5-21-6-15-8)12(18)9-2-7(13)3-10(11(9)14)17(19)20/h2-3,5-6H,4H2,1H3
InChIKeyCSXWXOHINROFOS-UHFFFAOYSA-N
XLogP2.60
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
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

2-hydroxy-N-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 86797945
2,5-difluoro-N-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 107121843
2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107188640
4-fluoro-2-hydroxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 103829866
3,4,5-trifluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 63189346
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 107121826
N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121890
2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
CID 107122329
2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 107122710
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086
1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 113335287

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide?
The IUPAC name of 2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide (CID 107121992) is 2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide.
What is the SMILES notation for 2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide?
The canonical SMILES for 2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide is CN(Cc1cscn1)C(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide?
The InChIKey is CSXWXOHINROFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3S/c1-16(4-8-5-21-6-15-8)12(18)9-2-7(13)3-10(11(9)14)17(19)20/h2-3,5-6H,4H2,1H3.
What are the key properties of 2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide?
2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide has a molecular weight of 313.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide is sourced from PubChem (CID 107121992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).