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

C20H12FN3O3S2 — CID 3114905

IUPACN-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide
SMILESO=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C20H12FN3O3S2/c21-16-6-2-1-5-15(16)19(25)22-12-9-13(24(26)27)11-14(10-12)28-20-23-17-7-3-4-8-18(17)29-20/h1-11H,(H,22,25)
InChIKeyVSIRHCUECHYOBG-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.75
Rot. Bonds5

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

N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide (PubChem CID 3114905) has the molecular formula C20H12FN3O3S2 and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide
PubChem CID3114905
Molecular FormulaC20H12FN3O3S2
Molecular Weight425.47 g/mol
Exact Mass425.03
IUPAC NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide
SMILESO=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C20H12FN3O3S2/c21-16-6-2-1-5-15(16)19(25)22-12-9-13(24(26)27)11-14(10-12)28-20-23-17-7-3-4-8-18(17)29-20/h1-11H,(H,22,25)
InChIKeyVSIRHCUECHYOBG-UHFFFAOYSA-N
XLogP5.75
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 1018306
N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide
CID 4618088
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
CID 163364545
2-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzamide
CID 23733524
N-(3-chloro-4-nitrophenyl)-2-fluorobenzamide
CID 18542951
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 25406755
N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide
CID 163752210
N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
CID 3512224
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide
CID 9308606

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide (CID 3114905) is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide is O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1F.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide?
The InChIKey is VSIRHCUECHYOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O3S2/c21-16-6-2-1-5-15(16)19(25)22-12-9-13(24(26)27)11-14(10-12)28-20-23-17-7-3-4-8-18(17)29-20/h1-11H,(H,22,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide?
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide has a molecular weight of 425.47 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide is sourced from PubChem (CID 3114905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).