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

C24H20N2O5S2 — CID 4278724

IUPACmethyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C24H20N2O5S2/c1-31-22(27)15-26-20-13-12-19(33(2,29)30)14-21(20)32-24(26)25-23(28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14H,15H2,1-2H3/b25-24-
InChIKeyHNRZSBPMNNDQOA-IZHYLOQSSA-N
MW480.57 g/mol
LogP3.69
Rot. Bonds5

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

methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4278724) has the molecular formula C24H20N2O5S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4278724
Molecular FormulaC24H20N2O5S2
Molecular Weight480.57 g/mol
Exact Mass480.08
IUPAC Namemethyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C24H20N2O5S2/c1-31-22(27)15-26-20-13-12-19(33(2,29)30)14-21(20)32-24(26)25-23(28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14H,15H2,1-2H3/b25-24-
InChIKeyHNRZSBPMNNDQOA-IZHYLOQSSA-N
XLogP3.69
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236
methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5094796
methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4610326
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207
methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3307310
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121045007
methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121044555
methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4258149
methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523489
methyl 2-[2-(4-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3684162
methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523738
methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4283297

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4278724) is methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HNRZSBPMNNDQOA-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H20N2O5S2/c1-31-22(27)15-26-20-13-12-19(33(2,29)30)14-21(20)32-24(26)25-23(28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14H,15H2,1-2H3/b25-24-.
What are the key properties of methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 480.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4278724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).