methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C19H17FN2O3S — CID 43939927

IUPACmethyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2cccc(C)c2)sc2cc(F)ccc21
InChIInChI=1S/C19H17FN2O3S/c1-12-4-3-5-13(8-12)9-17(23)21-19-22(11-18(24)25-2)15-7-6-14(20)10-16(15)26-19/h3-8,10H,9,11H2,1-2H3/b21-19-
InChIKeyUHYAZLOQEIJWLT-VZCXRCSSSA-N
MW372.42 g/mol
LogP2.99
Rot. Bonds4

About methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939927) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43939927
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Namemethyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2cccc(C)c2)sc2cc(F)ccc21
InChIInChI=1S/C19H17FN2O3S/c1-12-4-3-5-13(8-12)9-17(23)21-19-22(11-18(24)25-2)15-7-6-14(20)10-16(15)26-19/h3-8,10H,9,11H2,1-2H3/b21-19-
InChIKeyUHYAZLOQEIJWLT-VZCXRCSSSA-N
XLogP2.99
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612851
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 43940990
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697914
methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4560558
methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343048
methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate
CID 8612796
methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16913016
methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41342863
ethyl 2-[6-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343067
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43939927) is methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2cccc(C)c2)sc2cc(F)ccc21.
What is the InChIKey of methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UHYAZLOQEIJWLT-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-12-4-3-5-13(8-12)9-17(23)21-19-22(11-18(24)25-2)15-7-6-14(20)10-16(15)26-19/h3-8,10H,9,11H2,1-2H3/b21-19-.
What are the key properties of methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 372.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).