N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide

C20H20N2O3S3 — CID 41126224

IUPACN-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide
SMILESCSCCn1/c(=N/C(=O)CSc2ccccc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C20H20N2O3S3/c1-26-10-7-22-15-11-16-17(25-9-8-24-16)12-18(15)28-20(22)21-19(23)13-27-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3/b21-20-
InChIKeyXMQNFVMXUAURFS-MRCUWXFGSA-N
MW432.59 g/mol
LogP4.06
Rot. Bonds6

About N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide

N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide (PubChem CID 41126224) has the molecular formula C20H20N2O3S3 and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide
PubChem CID41126224
Molecular FormulaC20H20N2O3S3
Molecular Weight432.59 g/mol
Exact Mass432.06
IUPAC NameN-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide
SMILESCSCCn1/c(=N/C(=O)CSc2ccccc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C20H20N2O3S3/c1-26-10-7-22-15-11-16-17(25-9-8-24-16)12-18(15)28-20(22)21-19(23)13-27-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3/b21-20-
InChIKeyXMQNFVMXUAURFS-MRCUWXFGSA-N
XLogP4.06
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylacetamide
CID 41124834
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]butanamide
CID 41126205
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide
CID 30680592
4-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
CID 30680594
3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
CID 41135623
2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
CID 41126239
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 41126154
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25406154
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-(3-phenylsulfanylpropanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006791
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-phenylsulfanylbutanamide
CID 25406147

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide?
The IUPAC name of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide (CID 41126224) is N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide is CSCCn1/c(=N/C(=O)CSc2ccccc2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide?
The InChIKey is XMQNFVMXUAURFS-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O3S3/c1-26-10-7-22-15-11-16-17(25-9-8-24-16)12-18(15)28-20(22)21-19(23)13-27-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3/b21-20-.
What are the key properties of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide?
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide has a molecular weight of 432.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide is sourced from PubChem (CID 41126224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).