methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C21H22N2O4S — CID 43939798

IUPACmethyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2ccccc21
InChIInChI=1S/C21H22N2O4S/c1-14(2)15-8-10-16(11-9-15)27-13-19(24)22-21-23(12-20(25)26-3)17-6-4-5-7-18(17)28-21/h4-11,14H,12-13H2,1-3H3/b22-21-
InChIKeyVRHVEGOTCSPCGV-DQRAZIAOSA-N
MW398.48 g/mol
LogP3.51
Rot. Bonds6

About methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939798) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43939798
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2ccccc21
InChIInChI=1S/C21H22N2O4S/c1-14(2)15-8-10-16(11-9-15)27-13-19(24)22-21-23(12-20(25)26-3)17-6-4-5-7-18(17)28-21/h4-11,14H,12-13H2,1-3H3/b22-21-
InChIKeyVRHVEGOTCSPCGV-DQRAZIAOSA-N
XLogP3.51
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939797
methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43940134
methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939806
methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939799
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997269
ethyl 2-[5,6-dimethyl-2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43980250
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940936
methyl 2-[4-chloro-2-[2-(4-chlorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204794
methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939824
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191
methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate
CID 23413352
methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42523483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43939798) is methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2ccccc21.
What is the InChIKey of methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VRHVEGOTCSPCGV-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14(2)15-8-10-16(11-9-15)27-13-19(24)22-21-23(12-20(25)26-3)17-6-4-5-7-18(17)28-21/h4-11,14H,12-13H2,1-3H3/b22-21-.
What are the key properties of methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 398.48 g/mol, XLogP of 3.51, 6 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-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).