ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C24H26N2O5S2 — CID 25406273

IUPACethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(C)cc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C24H26N2O5S2/c1-3-29-23(28)15-26-18-13-19-20(31-11-10-30-19)14-21(18)33-24(26)25-22(27)5-4-12-32-17-8-6-16(2)7-9-17/h6-9,13-14H,3-5,10-12,15H2,1-2H3/b25-24-
InChIKeyUXVSGPCLRORDFI-IZHYLOQSSA-N
MW486.62 g/mol
LogP4.35
Rot. Bonds8

About ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 25406273) has the molecular formula C24H26N2O5S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
PubChem CID25406273
Molecular FormulaC24H26N2O5S2
Molecular Weight486.62 g/mol
Exact Mass486.13
IUPAC Nameethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(C)cc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C24H26N2O5S2/c1-3-29-23(28)15-26-18-13-19-20(31-11-10-30-19)14-21(18)33-24(26)25-22(27)5-4-12-32-17-8-6-16(2)7-9-17/h6-9,13-14H,3-5,10-12,15H2,1-2H3/b25-24-
InChIKeyUXVSGPCLRORDFI-IZHYLOQSSA-N
XLogP4.35
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406164
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-(4-methylphenyl)sulfanylbutanamide
CID 40699836
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406163
ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
CID 40508620
3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide
CID 41126231
methyl 2-(2-pentanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
CID 40508627
ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41086683
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25406154
ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41362735
ethyl 2-[2-(2-phenoxyacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006789
methyl 3-(2-methoxy-2-oxoethyl)-2-[4-(4-methylphenyl)sulfanylbutanoylimino]-1,3-benzothiazole-6-carboxylate
CID 41086243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 25406273) is ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(C)cc2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?
The InChIKey is UXVSGPCLRORDFI-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H26N2O5S2/c1-3-29-23(28)15-26-18-13-19-20(31-11-10-30-19)14-21(18)33-24(26)25-22(27)5-4-12-32-17-8-6-16(2)7-9-17/h6-9,13-14H,3-5,10-12,15H2,1-2H3/b25-24-.
What are the key properties of ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 486.62 g/mol, XLogP of 4.35, 8 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-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 25406273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).