2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide

C13H12FN3O3S — CID 103809575

IUPAC2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
SMILESCc1nc(CCNC(=O)c2cc([N+](=O)[O-])ccc2F)cs1
InChIInChI=1S/C13H12FN3O3S/c1-8-16-9(7-21-8)4-5-15-13(18)11-6-10(17(19)20)2-3-12(11)14/h2-3,6-7H,4-5H2,1H3,(H,15,18)
InChIKeyQSMZTGMMWGXHLR-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.47
Rot. Bonds5

About 2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide

2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide (PubChem CID 103809575) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
PubChem CID103809575
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
SMILESCc1nc(CCNC(=O)c2cc([N+](=O)[O-])ccc2F)cs1
InChIInChI=1S/C13H12FN3O3S/c1-8-16-9(7-21-8)4-5-15-13(18)11-6-10(17(19)20)2-3-12(11)14/h2-3,6-7H,4-5H2,1H3,(H,15,18)
InChIKeyQSMZTGMMWGXHLR-UHFFFAOYSA-N
XLogP2.47
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.47
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-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide
CID 38163378
2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63823726
2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 110312775
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
2-fluoro-5-nitro-N-(2-pyridin-4-ylethyl)benzamide
CID 60902986
3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 106050016
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide
CID 103740603
4-chloro-2-methoxy-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 47451724
2,5-dihydroxy-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 106037293
2-bromo-5-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 103773108

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide (CID 103809575) is 2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide is Cc1nc(CCNC(=O)c2cc([N+](=O)[O-])ccc2F)cs1.
What is the InChIKey of 2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide?
The InChIKey is QSMZTGMMWGXHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-8-16-9(7-21-8)4-5-15-13(18)11-6-10(17(19)20)2-3-12(11)14/h2-3,6-7H,4-5H2,1H3,(H,15,18).
What are the key properties of 2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide?
2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide has a molecular weight of 309.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 103809575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).