methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate

C22H24N2O3S2 — CID 41102436

IUPACmethyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCSc2ccc(C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C22H24N2O3S2/c1-14-5-7-17(8-6-14)28-10-9-20(25)23-22-24(13-21(26)27-4)18-11-15(2)16(3)12-19(18)29-22/h5-8,11-12H,9-10,13H2,1-4H3/b23-22-
InChIKeyYJULYYCAYBRWMV-FCQUAONHSA-N
MW428.58 g/mol
LogP4.41
Rot. Bonds6

About methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate

methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 41102436) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
PubChem CID41102436
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Namemethyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCSc2ccc(C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C22H24N2O3S2/c1-14-5-7-17(8-6-14)28-10-9-20(25)23-22-24(13-21(26)27-4)18-11-15(2)16(3)12-19(18)29-22/h5-8,11-12H,9-10,13H2,1-4H3/b23-22-
InChIKeyYJULYYCAYBRWMV-FCQUAONHSA-N
XLogP4.41
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 3-(2-methoxy-2-oxoethyl)-2-[4-(4-methylphenyl)sulfanylbutanoylimino]-1,3-benzothiazole-6-carboxylate
CID 41086243
methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697712
3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102103
methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41325277
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazole-6-carboxylate
CID 4189971
ethyl 2-[2-[2-(4-chlorophenyl)sulfanylacetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102535
3-(4-methylphenyl)sulfanyl-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984056
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40951723
3-phenylsulfanyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41047842
methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697914
methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102297
methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate (CID 41102436) is methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CCSc2ccc(C)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YJULYYCAYBRWMV-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-14-5-7-17(8-6-14)28-10-9-20(25)23-22-24(13-21(26)27-4)18-11-15(2)16(3)12-19(18)29-22/h5-8,11-12H,9-10,13H2,1-4H3/b23-22-.
What are the key properties of methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 428.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41102436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).