ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C22H24N2O3S2 — CID 42525062

IUPACethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H24N2O3S2/c1-5-27-20(26)13-24-18-11-14(2)10-15(3)21(18)29-22(24)23-19(25)12-16-6-8-17(28-4)9-7-16/h6-11H,5,12-13H2,1-4H3/b23-22-
InChIKeyHGCPKJULDKUOAV-FCQUAONHSA-N
MW428.58 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 42525062) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID42525062
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Nameethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H24N2O3S2/c1-5-27-20(26)13-24-18-11-14(2)10-15(3)21(18)29-22(24)23-19(25)12-16-6-8-17(28-4)9-7-16/h6-11H,5,12-13H2,1-4H3/b23-22-
InChIKeyHGCPKJULDKUOAV-FCQUAONHSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

2-(4-methylsulfanylphenyl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126426
ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41340654
ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525125
ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851689
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 16848296
ethyl 2-[2-(4-benzylsulfanylbutanoylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42523578
2-(4-fluorophenyl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 40697900
ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42387901
ethyl 2-[2-[2-(4-ethylsulfanylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 42525173
ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204296
ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952211
2-(2,4-dimethylphenyl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42524680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 42525062) is ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HGCPKJULDKUOAV-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-5-27-20(26)13-24-18-11-14(2)10-15(3)21(18)29-22(24)23-19(25)12-16-6-8-17(28-4)9-7-16/h6-11H,5,12-13H2,1-4H3/b23-22-.
What are the key properties of ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 428.58 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42525062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).