5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide

C15H8ClF2N3O3S2 — CID 5038841

IUPAC5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H8ClF2N3O3S2/c16-7-1-4-11(21(23)24)9(5-7)13(22)20-15-19-10-3-2-8(25-14(17)18)6-12(10)26-15/h1-6,14H,(H,19,20,22)
InChIKeyLVECYKXWAMEYDU-UHFFFAOYSA-N
MW415.83 g/mol
LogP5.42
Rot. Bonds5

About 5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide

5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide (PubChem CID 5038841) has the molecular formula C15H8ClF2N3O3S2 and a molecular weight of 415.83 g/mol. Its IUPAC name is 5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
PubChem CID5038841
Molecular FormulaC15H8ClF2N3O3S2
Molecular Weight415.83 g/mol
Exact Mass414.97
IUPAC Name5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H8ClF2N3O3S2/c16-7-1-4-11(21(23)24)9(5-7)13(22)20-15-19-10-3-2-8(25-14(17)18)6-12(10)26-15/h1-6,14H,(H,19,20,22)
InChIKeyLVECYKXWAMEYDU-UHFFFAOYSA-N
XLogP5.42
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.83
LogP ≤ 55.42
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

5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 3629778
2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 2378725
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 2381318
4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide
CID 2398712
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide
CID 112811856
N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide
CID 4621765
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 35997013
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3,4-dimethoxybenzamide
CID 2308587
N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55414055

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide (CID 5038841) is 5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide is O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
The InChIKey is LVECYKXWAMEYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2N3O3S2/c16-7-1-4-11(21(23)24)9(5-7)13(22)20-15-19-10-3-2-8(25-14(17)18)6-12(10)26-15/h1-6,14H,(H,19,20,22).
What are the key properties of 5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide has a molecular weight of 415.83 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 5038841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).