2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

C12H9F2N3O3S — CID 103740642

IUPAC2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nccs1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H9F2N3O3S/c13-7-1-2-8(17(19)20)11(14)10(7)12(18)16-4-3-9-15-5-6-21-9/h1-2,5-6H,3-4H2,(H,16,18)
InChIKeyGRYKNYVQHDSUFR-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.30
Rot. Bonds5

About 2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 103740642) has the molecular formula C12H9F2N3O3S and a molecular weight of 313.28 g/mol. Its IUPAC name is 2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID103740642
Molecular FormulaC12H9F2N3O3S
Molecular Weight313.28 g/mol
Exact Mass313.03
IUPAC Name2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nccs1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H9F2N3O3S/c13-7-1-2-8(17(19)20)11(14)10(7)12(18)16-4-3-9-15-5-6-21-9/h1-2,5-6H,3-4H2,(H,16,18)
InChIKeyGRYKNYVQHDSUFR-UHFFFAOYSA-N
XLogP2.30
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.30
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

2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 104699379
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103740573
2-fluoro-5-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 107029530
3-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-2-carboxamide
CID 110474816
2,4-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49356336
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide
CID 103740603
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of 2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (CID 103740642) is 2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is O=C(NCCc1nccs1)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is GRYKNYVQHDSUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3S/c13-7-1-2-8(17(19)20)11(14)10(7)12(18)16-4-3-9-15-5-6-21-9/h1-2,5-6H,3-4H2,(H,16,18).
What are the key properties of 2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 313.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 103740642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).