ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

C21H23N3O5S2 — CID 4227689

IUPACethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H23N3O5S2/c1-5-29-19(25)13-24-17-11-10-16(31(4,27)28)12-18(17)30-21(24)22-20(26)14-6-8-15(9-7-14)23(2)3/h6-12H,5,13H2,1-4H3/b22-21-
InChIKeyVSJCXVUELGAMQW-DQRAZIAOSA-N
MW461.57 g/mol
LogP2.48
Rot. Bonds6

About ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4227689) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
PubChem CID4227689
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Nameethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H23N3O5S2/c1-5-29-19(25)13-24-17-11-10-16(31(4,27)28)12-18(17)30-21(24)22-20(26)14-6-8-15(9-7-14)23(2)3/h6-12H,5,13H2,1-4H3/b22-21-
InChIKeyVSJCXVUELGAMQW-DQRAZIAOSA-N
XLogP2.48
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3473668
ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5098218
ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121044168
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4126298
ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5016921
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3383918
ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3657628
ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121041750
methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4278724
ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4196231
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 4227689) is ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VSJCXVUELGAMQW-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-5-29-19(25)13-24-17-11-10-16(31(4,27)28)12-18(17)30-21(24)22-20(26)14-6-8-15(9-7-14)23(2)3/h6-12H,5,13H2,1-4H3/b22-21-.
What are the key properties of ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 461.57 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4227689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).