methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C22H22N2O5S2 — CID 25406163

IUPACmethyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C22H22N2O5S2/c1-27-21(26)14-24-16-12-17-18(29-10-9-28-17)13-19(16)31-22(24)23-20(25)8-5-11-30-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11,14H2,1H3/b23-22-
InChIKeyRBGZRJXISSXTAE-FCQUAONHSA-N
MW458.56 g/mol
LogP3.65
Rot. Bonds7

About methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 25406163) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
PubChem CID25406163
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Namemethyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C22H22N2O5S2/c1-27-21(26)14-24-16-12-17-18(29-10-9-28-17)13-19(16)31-22(24)23-20(25)8-5-11-30-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11,14H2,1H3/b23-22-
InChIKeyRBGZRJXISSXTAE-FCQUAONHSA-N
XLogP3.65
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406164
methyl 2-[2-(4-phenylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43940168
ethyl 2-[2-(3-phenylsulfanylpropanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006791
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25406154
ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406273
methyl 2-(2-pentanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
CID 40508627
methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075
methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 25406084
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-phenylsulfanylbutanamide
CID 25406147
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16805793
methyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
CID 40508619
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide
CID 40699836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 25406163) is methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?
The InChIKey is RBGZRJXISSXTAE-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-27-21(26)14-24-16-12-17-18(29-10-9-28-17)13-19(16)31-22(24)23-20(25)8-5-11-30-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11,14H2,1H3/b23-22-.
What are the key properties of methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 458.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 25406163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).