methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C20H20N2O3S2 — CID 40697712

IUPACmethyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H20N2O3S2/c1-13-9-16-17(10-14(13)2)27-20(22(16)11-19(24)25-3)21-18(23)12-26-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3/b21-20-
InChIKeyOSPRFMPIMSHHAI-MRCUWXFGSA-N
MW400.53 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40697712) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40697712
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Namemethyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H20N2O3S2/c1-13-9-16-17(10-14(13)2)27-20(22(16)11-19(24)25-3)21-18(23)12-26-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3/b21-20-
InChIKeyOSPRFMPIMSHHAI-MRCUWXFGSA-N
XLogP3.71
TPSA60.66 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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41102436
methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851470
ethyl 2-[2-[2-(4-chlorophenyl)sulfanylacetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102535
methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697914
methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980212
methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075
methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 25406084
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazole-6-carboxylate
CID 4189971
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406163
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43979774
methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102297

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40697712) is methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CSc2ccccc2)sc2cc(C)c(C)cc21.
What is the InChIKey of methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OSPRFMPIMSHHAI-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-13-9-16-17(10-14(13)2)27-20(22(16)11-19(24)25-3)21-18(23)12-26-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3/b21-20-.
What are the key properties of methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 400.53 g/mol, XLogP of 3.71, 5 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-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40697712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).