methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate

C21H21ClN2O4S — CID 43939650

IUPACmethyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)(C)Oc2ccc(Cl)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H21ClN2O4S/c1-13-5-10-16-17(11-13)29-20(24(16)12-18(25)27-4)23-19(26)21(2,3)28-15-8-6-14(22)7-9-15/h5-11H,12H2,1-4H3/b23-20-
InChIKeyRPYVXWKIMNMKDA-ATJXCDBQSA-N
MW432.93 g/mol
LogP4.12
Rot. Bonds5

About methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939650) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID43939650
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Namemethyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)(C)Oc2ccc(Cl)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H21ClN2O4S/c1-13-5-10-16-17(11-13)29-20(24(16)12-18(25)27-4)23-19(26)21(2,3)28-15-8-6-14(22)7-9-15/h5-11H,12H2,1-4H3/b23-20-
InChIKeyRPYVXWKIMNMKDA-ATJXCDBQSA-N
XLogP4.12
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43939986
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4564753
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4181003
methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343048
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3269882
methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102297
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969
methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939666
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3307311

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 43939650) is methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C(C)(C)Oc2ccc(Cl)cc2)sc2cc(C)ccc21.
What is the InChIKey of methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is RPYVXWKIMNMKDA-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-13-5-10-16-17(11-13)29-20(24(16)12-18(25)27-4)23-19(26)21(2,3)28-15-8-6-14(22)7-9-15/h5-11H,12H2,1-4H3/b23-20-.
What are the key properties of methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 432.93 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).