N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide

C20H12FN3O3S — CID 4618088

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide
SMILESO=C(Nc1cc(-c2nc3ccccc3s2)ccc1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C20H12FN3O3S/c21-14-6-2-1-5-13(14)19(25)22-16-11-12(9-10-17(16)24(26)27)20-23-15-7-3-4-8-18(15)28-20/h1-11H,(H,22,25)
InChIKeySERKPAUQKJIASM-UHFFFAOYSA-N
MW393.40 g/mol
LogP5.26
Rot. Bonds4

About N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide

N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide (PubChem CID 4618088) has the molecular formula C20H12FN3O3S and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide
PubChem CID4618088
Molecular FormulaC20H12FN3O3S
Molecular Weight393.40 g/mol
Exact Mass393.06
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide
SMILESO=C(Nc1cc(-c2nc3ccccc3s2)ccc1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C20H12FN3O3S/c21-14-6-2-1-5-13(14)19(25)22-16-11-12(9-10-17(16)24(26)27)20-23-15-7-3-4-8-18(15)28-20/h1-11H,(H,22,25)
InChIKeySERKPAUQKJIASM-UHFFFAOYSA-N
XLogP5.26
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.40
LogP ≤ 55.26
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

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide
CID 71605905
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide
CID 112803632
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-bromobenzamide
CID 2283555
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,4-difluorobenzamide
CID 26173797
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 2911609
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlorobenzamide
CID 46785977
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 3935522
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide
CID 3114905
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-chloro-2-methoxybenzamide
CID 2276469
N-(2,5-dimethyl-4-nitrophenyl)-2-fluorobenzamide
CID 103145312
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide (CID 4618088) is N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide is O=C(Nc1cc(-c2nc3ccccc3s2)ccc1[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide?
The InChIKey is SERKPAUQKJIASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O3S/c21-14-6-2-1-5-13(14)19(25)22-16-11-12(9-10-17(16)24(26)27)20-23-15-7-3-4-8-18(15)28-20/h1-11H,(H,22,25).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide?
N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide has a molecular weight of 393.40 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide is sourced from PubChem (CID 4618088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).