N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide

C17H14FN3O3S — CID 16850940

IUPACN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
SMILESCCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14FN3O3S/c1-2-20-14-10-13(21(23)24)7-8-15(14)25-17(20)19-16(22)9-11-3-5-12(18)6-4-11/h3-8,10H,2,9H2,1H3/b19-17-
InChIKeyKYMIKWRNQNEMKE-ZPHPHTNESA-N
MW359.38 g/mol
LogP3.44
Rot. Bonds4

About N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide (PubChem CID 16850940) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
PubChem CID16850940
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
SMILESCCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14FN3O3S/c1-2-20-14-10-13(21(23)24)7-8-15(14)25-17(20)19-16(22)9-11-3-5-12(18)6-4-11/h3-8,10H,2,9H2,1H3/b19-17-
InChIKeyKYMIKWRNQNEMKE-ZPHPHTNESA-N
XLogP3.44
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.44
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-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide
CID 16850918
2-(4-fluorophenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 42524726
2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852072
ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851689
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 16850894
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850924
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-(4-fluorophenyl)acetamide
CID 42524828
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885
2-(4-fluorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850727
ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940453
methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851532
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide (CID 16850940) is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide is CCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
The InChIKey is KYMIKWRNQNEMKE-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-2-20-14-10-13(21(23)24)7-8-15(14)25-17(20)19-16(22)9-11-3-5-12(18)6-4-11/h3-8,10H,2,9H2,1H3/b19-17-.
What are the key properties of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide has a molecular weight of 359.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16850940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).