ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate

C21H22N2O4S — CID 22511972

IUPACethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)c1
InChIInChI=1S/C21H22N2O4S/c1-5-27-21(24)17-7-6-8-18(12-17)22-20-15(4)19(28(25,26)23-20)16-10-9-13(2)14(3)11-16/h6-12H,5H2,1-4H3,(H,22,23)
InChIKeyCPNSJRDZSMNJQY-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.07
Rot. Bonds4

About ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate

ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate (PubChem CID 22511972) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate
PubChem CID22511972
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)c1
InChIInChI=1S/C21H22N2O4S/c1-5-27-21(24)17-7-6-8-18(12-17)22-20-15(4)19(28(25,26)23-20)16-10-9-13(2)14(3)11-16/h6-12H,5H2,1-4H3,(H,22,23)
InChIKeyCPNSJRDZSMNJQY-UHFFFAOYSA-N
XLogP4.07
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate
CID 22512324
ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 22550510
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636009
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
diethyl benzene-1,3-dicarboxylate
CID 12491
3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid
CID 82535045
ethyl 5-(3-acetylanilino)pyridine-3-carboxylate
CID 82535061
ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
CID 2388787
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate (CID 22511972) is ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate is CCOC(=O)c1cccc(NC2=NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)c1.
What is the InChIKey of ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate?
The InChIKey is CPNSJRDZSMNJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-5-27-21(24)17-7-6-8-18(12-17)22-20-15(4)19(28(25,26)23-20)16-10-9-13(2)14(3)11-16/h6-12H,5H2,1-4H3,(H,22,23).
What are the key properties of ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate?
ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate has a molecular weight of 398.48 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate is sourced from PubChem (CID 22511972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).