N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

C16H11F2N3O3S — CID 2151130

IUPACN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(F)cc(F)c21
InChIInChI=1S/C16H11F2N3O3S/c1-2-20-14-11(18)7-9(17)8-13(14)25-16(20)19-15(22)10-5-3-4-6-12(10)21(23)24/h3-8H,2H2,1H3/b19-16-
InChIKeyZMKDFYAAQSBXQG-MNDPQUGUSA-N
MW363.35 g/mol
LogP3.65
Rot. Bonds3

About N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 2151130) has the molecular formula C16H11F2N3O3S and a molecular weight of 363.35 g/mol. Its IUPAC name is N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID2151130
Molecular FormulaC16H11F2N3O3S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC NameN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(F)cc(F)c21
InChIInChI=1S/C16H11F2N3O3S/c1-2-20-14-11(18)7-9(17)8-13(14)25-16(20)19-15(22)10-5-3-4-6-12(10)21(23)24/h3-8H,2H2,1H3/b19-16-
InChIKeyZMKDFYAAQSBXQG-MNDPQUGUSA-N
XLogP3.65
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 2151130) is N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(F)cc(F)c21.
What is the InChIKey of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is ZMKDFYAAQSBXQG-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H11F2N3O3S/c1-2-20-14-11(18)7-9(17)8-13(14)25-16(20)19-15(22)10-5-3-4-6-12(10)21(23)24/h3-8H,2H2,1H3/b19-16-.
What are the key properties of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide has a molecular weight of 363.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 2151130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).