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

C21H22N2O3S2 — CID 40699836

IUPACN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide
SMILESCc1ccc(SCCCC(=O)/N=c2\sc3cc4c(cc3n2C)OCCO4)cc1
InChIInChI=1S/C21H22N2O3S2/c1-14-5-7-15(8-6-14)27-11-3-4-20(24)22-21-23(2)16-12-17-18(13-19(16)28-21)26-10-9-25-17/h5-8,12-13H,3-4,9-11H2,1-2H3/b22-21-
InChIKeyJJFDPPDXHARLDK-DQRAZIAOSA-N
MW414.55 g/mol
LogP4.32
Rot. Bonds5

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

N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide (PubChem CID 40699836) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide
PubChem CID40699836
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC NameN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide
SMILESCc1ccc(SCCCC(=O)/N=c2\sc3cc4c(cc3n2C)OCCO4)cc1
InChIInChI=1S/C21H22N2O3S2/c1-14-5-7-15(8-6-14)27-11-3-4-20(24)22-21-23(2)16-12-17-18(13-19(16)28-21)26-10-9-25-17/h5-8,12-13H,3-4,9-11H2,1-2H3/b22-21-
InChIKeyJJFDPPDXHARLDK-DQRAZIAOSA-N
XLogP4.32
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.32
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-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
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-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40951723
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-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406163
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086225
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-phenylsulfanylbutanamide
CID 25406147
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680274
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40694815
ethyl 2-[2-(3-phenylsulfanylpropanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006791
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867

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-(4-methylphenyl)sulfanylbutanamide?
The IUPAC name of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide (CID 40699836) is N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide.
What is the SMILES notation for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide?
The canonical SMILES for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide is Cc1ccc(SCCCC(=O)/N=c2\sc3cc4c(cc3n2C)OCCO4)cc1.
What is the InChIKey of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide?
The InChIKey is JJFDPPDXHARLDK-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-14-5-7-15(8-6-14)27-11-3-4-20(24)22-21-23(2)16-12-17-18(13-19(16)28-21)26-10-9-25-17/h5-8,12-13H,3-4,9-11H2,1-2H3/b22-21-.
What are the key properties of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide?
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfanylbutanamide has a molecular weight of 414.55 g/mol, XLogP of 4.32, 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-(4-methylphenyl)sulfanylbutanamide is sourced from PubChem (CID 40699836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).