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

C20H20N2O3S2 — CID 25406154

IUPACN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
SMILESCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C20H20N2O3S2/c1-22-15-12-16-17(25-10-9-24-16)13-18(15)27-20(22)21-19(23)8-5-11-26-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3/b21-20-
InChIKeyJSKONGBOYJMOQB-MRCUWXFGSA-N
MW400.53 g/mol
LogP4.01
Rot. Bonds5

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

N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide (PubChem CID 25406154) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
PubChem CID25406154
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC NameN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
SMILESCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C20H20N2O3S2/c1-22-15-12-16-17(25-10-9-24-16)13-18(15)27-20(22)21-19(23)8-5-11-26-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3/b21-20-
InChIKeyJSKONGBOYJMOQB-MRCUWXFGSA-N
XLogP4.01
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406164
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-phenylsulfanylbutanamide
CID 25406147
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide
CID 41126224
3-phenylsulfanyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41047842
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-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 16850754
3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
CID 41135623
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25405963
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-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-2,2-diphenylacetamide
CID 42388165

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide (CID 25406154) is N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide is Cn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
The InChIKey is JSKONGBOYJMOQB-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-22-15-12-16-17(25-10-9-24-16)13-18(15)27-20(22)21-19(23)8-5-11-26-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3/b21-20-.
What are the key properties of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide has a molecular weight of 400.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 25406154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).