methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

C20H21N3O5S2 — CID 2152612

IUPACmethyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H21N3O5S2/c1-5-23-16-11-8-14(19(25)28-4)12-17(16)29-20(23)21-18(24)13-6-9-15(10-7-13)30(26,27)22(2)3/h6-12H,5H2,1-4H3/b21-20-
InChIKeyTZLKHVXDEHWBJF-MRCUWXFGSA-N
MW447.54 g/mol
LogP2.50
Rot. Bonds5

About methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 2152612) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
PubChem CID2152612
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Namemethyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H21N3O5S2/c1-5-23-16-11-8-14(19(25)28-4)12-17(16)29-20(23)21-18(24)13-6-9-15(10-7-13)30(26,27)22(2)3/h6-12H,5H2,1-4H3/b21-20-
InChIKeyTZLKHVXDEHWBJF-MRCUWXFGSA-N
XLogP2.50
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 2152612) is methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is TZLKHVXDEHWBJF-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-5-23-16-11-8-14(19(25)28-4)12-17(16)29-20(23)21-18(24)13-6-9-15(10-7-13)30(26,27)22(2)3/h6-12H,5H2,1-4H3/b21-20-.
What are the key properties of methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2152612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).