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

C13H10F3N3O3S — CID 110312775

IUPAC2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
SMILESCc1nc(CCNC(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)cs1
InChIInChI=1S/C13H10F3N3O3S/c1-6-18-7(5-23-6)2-3-17-13(20)8-4-9(19(21)22)11(15)12(16)10(8)14/h4-5H,2-3H2,1H3,(H,17,20)
InChIKeyKXDGMNHYYABMGP-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.75
Rot. Bonds5

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

2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide (PubChem CID 110312775) has the molecular formula C13H10F3N3O3S and a molecular weight of 345.30 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
PubChem CID110312775
Molecular FormulaC13H10F3N3O3S
Molecular Weight345.30 g/mol
Exact Mass345.04
IUPAC Name2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
SMILESCc1nc(CCNC(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)cs1
InChIInChI=1S/C13H10F3N3O3S/c1-6-18-7(5-23-6)2-3-17-13(20)8-4-9(19(21)22)11(15)12(16)10(8)14/h4-5H,2-3H2,1H3,(H,17,20)
InChIKeyKXDGMNHYYABMGP-UHFFFAOYSA-N
XLogP2.75
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 103809575
2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide
CID 38163378
2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide
CID 103740603
3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 106050016
4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 36749772
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
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106039505
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
5-chloro-2-(ethylamino)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyridine-4-carboxamide
CID 106050087
N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 18565228
6-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 106040897

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide (CID 110312775) is 2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide is Cc1nc(CCNC(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)cs1.
What is the InChIKey of 2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide?
The InChIKey is KXDGMNHYYABMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3S/c1-6-18-7(5-23-6)2-3-17-13(20)8-4-9(19(21)22)11(15)12(16)10(8)14/h4-5H,2-3H2,1H3,(H,17,20).
What are the key properties of 2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide?
2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide has a molecular weight of 345.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 110312775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).