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

C21H21ClN2O5S — CID 43939986

IUPACmethyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)(C)Oc2ccc(Cl)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C21H21ClN2O5S/c1-21(2,29-14-7-5-13(22)6-8-14)19(26)23-20-24(12-18(25)28-4)16-10-9-15(27-3)11-17(16)30-20/h5-11H,12H2,1-4H3/b23-20-
InChIKeyNYYRCQULSCKFIQ-ATJXCDBQSA-N
MW448.93 g/mol
LogP3.82
Rot. Bonds6

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

methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939986) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID43939986
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Namemethyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)(C)Oc2ccc(Cl)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C21H21ClN2O5S/c1-21(2,29-14-7-5-13(22)6-8-14)19(26)23-20-24(12-18(25)28-4)16-10-9-15(27-3)11-17(16)30-20/h5-11H,12H2,1-4H3/b23-20-
InChIKeyNYYRCQULSCKFIQ-ATJXCDBQSA-N
XLogP3.82
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939650
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3269882
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969
methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5096211
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 121045005
methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3650724
ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 16912332
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-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941039
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 43939986) is methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C(C)(C)Oc2ccc(Cl)cc2)sc2cc(OC)ccc21.
What is the InChIKey of methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NYYRCQULSCKFIQ-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-21(2,29-14-7-5-13(22)6-8-14)19(26)23-20-24(12-18(25)28-4)16-10-9-15(27-3)11-17(16)30-20/h5-11H,12H2,1-4H3/b23-20-.
What are the key properties of methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 448.93 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).