ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C19H16FN3O5S — CID 43940453

IUPACethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc([N+](=O)[O-])cc2)sc2cc(F)ccc21
InChIInChI=1S/C19H16FN3O5S/c1-2-28-18(25)11-22-15-8-5-13(20)10-16(15)29-19(22)21-17(24)9-12-3-6-14(7-4-12)23(26)27/h3-8,10H,2,9,11H2,1H3/b21-19-
InChIKeyMJDBQJZDJMUPNY-VZCXRCSSSA-N
MW417.42 g/mol
LogP2.98
Rot. Bonds6

About ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940453) has the molecular formula C19H16FN3O5S and a molecular weight of 417.42 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43940453
Molecular FormulaC19H16FN3O5S
Molecular Weight417.42 g/mol
Exact Mass417.08
IUPAC Nameethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc([N+](=O)[O-])cc2)sc2cc(F)ccc21
InChIInChI=1S/C19H16FN3O5S/c1-2-28-18(25)11-22-15-8-5-13(20)10-16(15)29-19(22)21-17(24)9-12-3-6-14(7-4-12)23(26)27/h3-8,10H,2,9,11H2,1H3/b21-19-
InChIKeyMJDBQJZDJMUPNY-VZCXRCSSSA-N
XLogP2.98
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 42525173
ethyl 2-[6-chloro-2-[2-(4-fluorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42524804
ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851689
ethyl 2-[6-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343067
ethyl 2-[6-fluoro-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927804
ethyl 2-[6-fluoro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4198303
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928
methyl 2-[6-fluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4188390
methyl 2-[2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939830
ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940503
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294
2-(4-fluorophenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 42524726

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43940453) is ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc([N+](=O)[O-])cc2)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MJDBQJZDJMUPNY-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H16FN3O5S/c1-2-28-18(25)11-22-15-8-5-13(20)10-16(15)29-19(22)21-17(24)9-12-3-6-14(7-4-12)23(26)27/h3-8,10H,2,9,11H2,1H3/b21-19-.
What are the key properties of ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 417.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).