ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate

C23H25FN2O5S2 — CID 25406481

IUPACethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C23H25FN2O5S2/c1-4-31-20(28)14-26-21-17(29-2)11-12-18(30-3)22(21)33-23(26)25-19(27)6-5-13-32-16-9-7-15(24)8-10-16/h7-12H,4-6,13-14H2,1-3H3/b25-23-
InChIKeyNLCLTZATHWXLEV-BZZOAKBMSA-N
MW492.59 g/mol
LogP4.42
Rot. Bonds10

About ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 25406481) has the molecular formula C23H25FN2O5S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID25406481
Molecular FormulaC23H25FN2O5S2
Molecular Weight492.59 g/mol
Exact Mass492.12
IUPAC Nameethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C23H25FN2O5S2/c1-4-31-20(28)14-26-21-17(29-2)11-12-18(30-3)22(21)33-23(26)25-19(27)6-5-13-32-16-9-7-15(24)8-10-16/h7-12H,4-6,13-14H2,1-3H3/b25-23-
InChIKeyNLCLTZATHWXLEV-BZZOAKBMSA-N
XLogP4.42
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25408242
ethyl 2-[4,7-dimethoxy-2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912975
ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937831
ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41086683
methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406532
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
CID 42525155
ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153478
ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406273
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525058
methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 25406084
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 25406481) is ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NLCLTZATHWXLEV-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H25FN2O5S2/c1-4-31-20(28)14-26-21-17(29-2)11-12-18(30-3)22(21)33-23(26)25-19(27)6-5-13-32-16-9-7-15(24)8-10-16/h7-12H,4-6,13-14H2,1-3H3/b25-23-.
What are the key properties of ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 492.59 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25406481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).