methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

C19H17ClN2O5S2 — CID 16912321

IUPACmethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H17ClN2O5S2/c1-27-18(24)11-22-15-8-7-14(29(2,25)26)10-16(15)28-19(22)21-17(23)9-12-3-5-13(20)6-4-12/h3-8,10H,9,11H2,1-2H3/b21-19-
InChIKeyDBHOKGFSIPBWSC-VZCXRCSSSA-N
MW452.94 g/mol
LogP2.60
Rot. Bonds5

About methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16912321) has the molecular formula C19H17ClN2O5S2 and a molecular weight of 452.94 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
PubChem CID16912321
Molecular FormulaC19H17ClN2O5S2
Molecular Weight452.94 g/mol
Exact Mass452.03
IUPAC Namemethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H17ClN2O5S2/c1-27-18(24)11-22-15-8-7-14(29(2,25)26)10-16(15)28-19(22)21-17(23)9-12-3-5-13(20)6-4-12/h3-8,10H,9,11H2,1-2H3/b21-19-
InChIKeyDBHOKGFSIPBWSC-VZCXRCSSSA-N
XLogP2.60
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42525097
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5094796
methyl 2-[2-[4-(4-chlorophenyl)sulfanylbutanoylimino]-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 25406721
methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362671
methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523489
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121045007
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928
ethyl 2-[6-chloro-2-[2-(4-ethylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42522944
methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523738
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-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16838934

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 16912321) is methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DBHOKGFSIPBWSC-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17ClN2O5S2/c1-27-18(24)11-22-15-8-7-14(29(2,25)26)10-16(15)28-19(22)21-17(23)9-12-3-5-13(20)6-4-12/h3-8,10H,9,11H2,1-2H3/b21-19-.
What are the key properties of methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 452.94 g/mol, XLogP of 2.60, 5 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-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16912321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).