N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide

C17H11F2N3O5S2 — CID 26176205

IUPACN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11F2N3O5S2/c1-29(26,27)15-5-3-10(7-14(15)22(24)25)16(23)21-17-20-13(8-28-17)9-2-4-11(18)12(19)6-9/h2-8H,1H3,(H,20,21,23)
InChIKeyRFTXGWPSPUQRFD-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.65
Rot. Bonds5

About N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 26176205) has the molecular formula C17H11F2N3O5S2 and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide
PubChem CID26176205
Molecular FormulaC17H11F2N3O5S2
Molecular Weight439.42 g/mol
Exact Mass439.01
IUPAC NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11F2N3O5S2/c1-29(26,27)15-5-3-10(7-14(15)22(24)25)16(23)21-17-20-13(8-28-17)9-2-4-11(18)12(19)6-9/h2-8H,1H3,(H,20,21,23)
InChIKeyRFTXGWPSPUQRFD-UHFFFAOYSA-N
XLogP3.65
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-tert-butyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4034255
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-ethylsulfonylbenzamide
CID 16820846
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzamide
CID 16820840
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 42993225
[(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2413173
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 7742220
3,4-difluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 30435747
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanylbenzamide
CID 16910435
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide (CID 26176205) is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide is CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is RFTXGWPSPUQRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O5S2/c1-29(26,27)15-5-3-10(7-14(15)22(24)25)16(23)21-17-20-13(8-28-17)9-2-4-11(18)12(19)6-9/h2-8H,1H3,(H,20,21,23).
What are the key properties of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide?
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 439.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 26176205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).