ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C21H21FN2O3S2 — CID 41127133

IUPACethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(SC(C)C)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H21FN2O3S2/c1-4-27-18(25)12-24-19-16(22)6-5-7-17(19)29-21(24)23-20(26)14-8-10-15(11-9-14)28-13(2)3/h5-11,13H,4,12H2,1-3H3/b23-21-
InChIKeyRISCAIYALKESOM-LNVKXUELSA-N
MW432.54 g/mol
LogP4.65
Rot. Bonds6

About ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41127133) has the molecular formula C21H21FN2O3S2 and a molecular weight of 432.54 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41127133
Molecular FormulaC21H21FN2O3S2
Molecular Weight432.54 g/mol
Exact Mass432.10
IUPAC Nameethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(SC(C)C)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H21FN2O3S2/c1-4-27-18(25)12-24-19-16(22)6-5-7-17(19)29-21(24)23-20(26)14-8-10-15(11-9-14)28-13(2)3/h5-11,13H,4,12H2,1-3H3/b23-21-
InChIKeyRISCAIYALKESOM-LNVKXUELSA-N
XLogP4.65
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4098313
ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098442
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148897
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4111912
ethyl 2-[4-fluoro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694968
ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098317
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4296352
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5215098
ethyl 2-[4-fluoro-2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121045437
ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16952404
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4537180
ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41127139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41127133) is ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(SC(C)C)cc2)sc2cccc(F)c21.
What is the InChIKey of ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is RISCAIYALKESOM-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21FN2O3S2/c1-4-27-18(25)12-24-19-16(22)6-5-7-17(19)29-21(24)23-20(26)14-8-10-15(11-9-14)28-13(2)3/h5-11,13H,4,12H2,1-3H3/b23-21-.
What are the key properties of ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 432.54 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41127133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).