[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate

C21H19N3O4S2 — CID 32843044

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCc1ccc(-c2nc(COC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cs2)cc1
InChIInChI=1S/C21H19N3O4S2/c1-15-3-5-16(6-4-15)20-24-18(14-29-20)13-28-21(25)17-7-9-19(10-8-17)30(26,27)23-12-2-11-22/h3-10,14,23H,2,12-13H2,1H3
InChIKeyDATVBFMXAZWSBY-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.67
Rot. Bonds8

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 32843044) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID32843044
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCc1ccc(-c2nc(COC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cs2)cc1
InChIInChI=1S/C21H19N3O4S2/c1-15-3-5-16(6-4-15)20-24-18(14-29-20)13-28-21(25)17-7-9-19(10-8-17)30(26,27)23-12-2-11-22/h3-10,14,23H,2,12-13H2,1H3
InChIKeyDATVBFMXAZWSBY-UHFFFAOYSA-N
XLogP3.67
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate 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

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 30811015
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25039398
cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490670
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565652
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 16526912
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866808
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 30995688

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate (CID 32843044) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate is Cc1ccc(-c2nc(COC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is DATVBFMXAZWSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-15-3-5-16(6-4-15)20-24-18(14-29-20)13-28-21(25)17-7-9-19(10-8-17)30(26,27)23-12-2-11-22/h3-10,14,23H,2,12-13H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 441.53 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 32843044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).