2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide

C12H9F2N3O3S — CID 103740603

IUPAC2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide
SMILESCc1nc(CNC(=O)c2c(F)ccc([N+](=O)[O-])c2F)cs1
InChIInChI=1S/C12H9F2N3O3S/c1-6-16-7(5-21-6)4-15-12(18)10-8(13)2-3-9(11(10)14)17(19)20/h2-3,5H,4H2,1H3,(H,15,18)
InChIKeyJYWCRSOTSRBNDJ-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.57
Rot. Bonds4

About 2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide

2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide (PubChem CID 103740603) has the molecular formula C12H9F2N3O3S and a molecular weight of 313.29 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide
PubChem CID103740603
Molecular FormulaC12H9F2N3O3S
Molecular Weight313.29 g/mol
Exact Mass313.03
IUPAC Name2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide
SMILESCc1nc(CNC(=O)c2c(F)ccc([N+](=O)[O-])c2F)cs1
InChIInChI=1S/C12H9F2N3O3S/c1-6-16-7(5-21-6)4-15-12(18)10-8(13)2-3-9(11(10)14)17(19)20/h2-3,5H,4H2,1H3,(H,15,18)
InChIKeyJYWCRSOTSRBNDJ-UHFFFAOYSA-N
XLogP2.57
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.57
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

2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 110312775
2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 103809575
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
CID 170887010
2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 103740642
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide (CID 103740603) is 2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide is Cc1nc(CNC(=O)c2c(F)ccc([N+](=O)[O-])c2F)cs1.
What is the InChIKey of 2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide?
The InChIKey is JYWCRSOTSRBNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3S/c1-6-16-7(5-21-6)4-15-12(18)10-8(13)2-3-9(11(10)14)17(19)20/h2-3,5H,4H2,1H3,(H,15,18).
What are the key properties of 2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide?
2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide has a molecular weight of 313.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 103740603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).