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

C21H22N2O5S2 — CID 16838211

IUPACmethyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2ccccc21
InChIInChI=1S/C21H22N2O5S2/c1-14(2)30(26,27)16-10-8-15(9-11-16)12-19(24)22-21-23(13-20(25)28-3)17-6-4-5-7-18(17)29-21/h4-11,14H,12-13H2,1-3H3/b22-21-
InChIKeyNDGRSPNJBCFJRW-DQRAZIAOSA-N
MW446.55 g/mol
LogP2.73
Rot. Bonds6

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

methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16838211) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16838211
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Namemethyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2ccccc21
InChIInChI=1S/C21H22N2O5S2/c1-14(2)30(26,27)16-10-8-15(9-11-16)12-19(24)22-21-23(13-20(25)28-3)17-6-4-5-7-18(17)29-21/h4-11,14H,12-13H2,1-3H3/b22-21-
InChIKeyNDGRSPNJBCFJRW-DQRAZIAOSA-N
XLogP2.73
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838217
methyl 2-[2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939830
methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838221
methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939806
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848341
ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838232
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940936
methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42523483
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912321
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16838934
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16838211) is methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2ccccc21.
What is the InChIKey of methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NDGRSPNJBCFJRW-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-14(2)30(26,27)16-10-8-15(9-11-16)12-19(24)22-21-23(13-20(25)28-3)17-6-4-5-7-18(17)29-21/h4-11,14H,12-13H2,1-3H3/b22-21-.
What are the key properties of methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 446.55 g/mol, XLogP of 2.73, 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-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16838211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).