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

C22H25N3O5S2 — CID 2152608

IUPACmethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)cc1
InChIInChI=1S/C22H25N3O5S2/c1-5-24(6-2)32(28,29)17-11-8-15(9-12-17)20(26)23-22-25(7-3)18-13-10-16(21(27)30-4)14-19(18)31-22/h8-14H,5-7H2,1-4H3/b23-22-
InChIKeyBCLWXXDKWMHMCY-FCQUAONHSA-N
MW475.59 g/mol
LogP3.28
Rot. Bonds7

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

methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 2152608) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
PubChem CID2152608
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Namemethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)cc1
InChIInChI=1S/C22H25N3O5S2/c1-5-24(6-2)32(28,29)17-11-8-15(9-12-17)20(26)23-22-25(7-3)18-13-10-16(21(27)30-4)14-19(18)31-22/h8-14H,5-7H2,1-4H3/b23-22-
InChIKeyBCLWXXDKWMHMCY-FCQUAONHSA-N
XLogP3.28
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152626
methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4164916
4-(diethylsulfamoyl)-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047893
ethyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152629
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4681528
4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4124533
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3471688
4-(dimethylsulfamoyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 2152640
4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985079
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 2152677
4-(diethylsulfamoyl)-N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41134050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 2152608) is methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)cc1.
What is the InChIKey of methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is BCLWXXDKWMHMCY-FCQUAONHSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-5-24(6-2)32(28,29)17-11-8-15(9-12-17)20(26)23-22-25(7-3)18-13-10-16(21(27)30-4)14-19(18)31-22/h8-14H,5-7H2,1-4H3/b23-22-.
What are the key properties of methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2152608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).