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

C16H11F2N3O3S — CID 2151038

IUPACN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(F)cc(F)c21
InChIInChI=1S/C16H11F2N3O3S/c1-2-20-14-12(18)7-10(17)8-13(14)25-16(20)19-15(22)9-4-3-5-11(6-9)21(23)24/h3-8H,2H2,1H3/b19-16-
InChIKeyKSMKXXSULAOKQH-MNDPQUGUSA-N
MW363.35 g/mol
LogP3.65
Rot. Bonds3

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

N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (PubChem CID 2151038) 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)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
PubChem CID2151038
Molecular FormulaC16H11F2N3O3S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC NameN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(F)cc(F)c21
InChIInChI=1S/C16H11F2N3O3S/c1-2-20-14-12(18)7-10(17)8-13(14)25-16(20)19-15(22)9-4-3-5-11(6-9)21(23)24/h3-8H,2H2,1H3/b19-16-
InChIKeyKSMKXXSULAOKQH-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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Related Compounds

N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152719
N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136665
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 41235527
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152717
ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4518504
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 4183334
4-(diethylsulfamoyl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 5112689
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2151033
4-cyano-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2151067
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2150822
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 16850894
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The IUPAC name of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (CID 2151038) is N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.
What is the SMILES notation for N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The canonical SMILES for N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The InChIKey is KSMKXXSULAOKQH-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H11F2N3O3S/c1-2-20-14-12(18)7-10(17)8-13(14)25-16(20)19-15(22)9-4-3-5-11(6-9)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)-3-nitrobenzamide?
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-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)-3-nitrobenzamide is sourced from PubChem (CID 2151038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).